tert-butyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate;1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylic acid;methyl 4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate;methyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate

C111H114N12O24S4 — CID 173204801

About tert-butyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate;1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylic acid;methyl 4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate;methyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate

tert-butyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate;1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylic acid;methyl 4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate;methyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 173204801) has the molecular formula C111H114N12O24S4 and a molecular weight of 2128.46 g/mol. Its IUPAC name is tert-butyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate;1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylic acid;methyl 4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate;methyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate;1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylic acid;methyl 4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate;methyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 173204801
• Molecular Formula: C111H114N12O24S4
• Molecular Weight: 2128.46 g/mol
• Exact Mass: 2126.70
• IUPAC Name: tert-butyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate;1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylic acid;methyl 4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate;methyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(c2ccc(Cn3c(=O)c4cc(C(=O)NCc5cccc(OC)c5)sc4n(C)c3=O)cc2)CC1.COC(=O)C1CCC(Cn2c(=O)c3cc(C(=O)NCc4cccc(OC)c4)sc3n(C)c2=O)CC1.COc1cccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C5(C(=O)O)CC5)cc4)c(=O)n(C)c3s2)c1.COc1cccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C5(C(=O)OC(C)(C)C)CC5)cc4)c(=O)n(C)c3s2)c1
• InChI: InChI=1S/C31H33N3O6S.C28H27N3O6S.C27H25N3O6S.C25H29N3O6S/c1-30(2,3)40-28(37)31(13-14-31)21-11-9-19(10-12-21)18-34-26(36)23-16-24(41-27(23)33(4)29(34)38)25(35)32-17-20-7-6-8-22(15-20)39-5;1-30-25-21(14-22(38-25)23(32)29-15-18-5-4-6-20(13-18)36-2)24(33)31(27(30)35)16-17-7-9-19(10-8-17)28(11-12-28)26(34)37-3;1-29-24-20(13-21(37-24)22(31)28-14-17-4-3-5-19(12-17)36-2)23(32)30(26(29)35)15-16-6-8-18(9-7-16)27(10-11-27)25(33)34;1-27-23-19(12-20(35-23)21(29)26-13-16-5-4-6-18(11-16)33-2)22(30)28(25(27)32)14-15-7-9-17(10-8-15)24(31)34-3/h6-12,15-16H,13-14,17-18H2,1-5H3,(H,32,35);4-10,13-14H,11-12,15-16H2,1-3H3,(H,29,32);3-9,12-13H,10-11,14-15H2,1-2H3,(H,28,31)(H,33,34);4-6,11-12,15,17H,7-10,13-14H2,1-3H3,(H,26,29)
• InChIKey: WDPKIWBNFQCOBE-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 445.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 31
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2128.46
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate;1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylic acid;methyl 4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate;methyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of tert-butyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate;1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylic acid;methyl 4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate;methyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate (CID 173204801) is tert-butyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate;1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylic acid;methyl 4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate;methyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for tert-butyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate;1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylic acid;methyl 4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate;methyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for tert-butyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate;1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylic acid;methyl 4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate;methyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(Cn3c(=O)c4cc(C(=O)NCc5cccc(OC)c5)sc4n(C)c3=O)cc2)CC1.COC(=O)C1CCC(Cn2c(=O)c3cc(C(=O)NCc4cccc(OC)c4)sc3n(C)c2=O)CC1.COc1cccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C5(C(=O)O)CC5)cc4)c(=O)n(C)c3s2)c1.COc1cccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C5(C(=O)OC(C)(C)C)CC5)cc4)c(=O)n(C)c3s2)c1.

What is the InChIKey of tert-butyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate;1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylic acid;methyl 4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate;methyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is WDPKIWBNFQCOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6S.C28H27N3O6S.C27H25N3O6S.C25H29N3O6S/c1-30(2,3)40-28(37)31(13-14-31)21-11-9-19(10-12-21)18-34-26(36)23-16-24(41-27(23)33(4)29(34)38)25(35)32-17-20-7-6-8-22(15-20)39-5;1-30-25-21(14-22(38-25)23(32)29-15-18-5-4-6-20(13-18)36-2)24(33)31(27(30)35)16-17-7-9-19(10-8-17)28(11-12-28)26(34)37-3;1-29-24-20(13-21(37-24)22(31)28-14-17-4-3-5-19(12-17)36-2)23(32)30(26(29)35)15-16-6-8-18(9-7-16)27(10-11-27)25(33)34;1-27-23-19(12-20(35-23)21(29)26-13-16-5-4-6-18(11-16)33-2)22(30)28(25(27)32)14-15-7-9-17(10-8-15)24(31)34-3/h6-12,15-16H,13-14,17-18H2,1-5H3,(H,32,35);4-10,13-14H,11-12,15-16H2,1-3H3,(H,29,32);3-9,12-13H,10-11,14-15H2,1-2H3,(H,28,31)(H,33,34);4-6,11-12,15,17H,7-10,13-14H2,1-3H3,(H,26,29).

What are the key properties of tert-butyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate;1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylic acid;methyl 4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate;methyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate?

tert-butyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate;1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylic acid;methyl 4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate;methyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 2128.46 g/mol, XLogP of 12.62, 31 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate;1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylic acid;methyl 4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate;methyl 1-[4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]methyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 173204801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).