3-(5-aminopentyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one;5-[6-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methoxy-4-oxoquinazolin-3-yl]pentanoic acid;N-[5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentyl]acetamide

C107H119Cl3N12O13S7 — CID 162063221

About 3-(5-aminopentyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one;5-[6-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methoxy-4-oxoquinazolin-3-yl]pentanoic acid;N-[5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentyl]acetamide

3-(5-aminopentyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one;5-[6-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methoxy-4-oxoquinazolin-3-yl]pentanoic acid;N-[5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentyl]acetamide (PubChem CID 162063221) has the molecular formula C107H119Cl3N12O13S7 and a molecular weight of 2112.03 g/mol. Its IUPAC name is 3-(5-aminopentyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one;5-[6-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methoxy-4-oxoquinazolin-3-yl]pentanoic acid;N-[5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 3-(5-aminopentyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one;5-[6-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methoxy-4-oxoquinazolin-3-yl]pentanoic acid;N-[5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentyl]acetamide
• PubChem CID: 162063221
• Molecular Formula: C107H119Cl3N12O13S7
• Molecular Weight: 2112.03 g/mol
• Exact Mass: 2108.61
• IUPAC Name: 3-(5-aminopentyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one;5-[6-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methoxy-4-oxoquinazolin-3-yl]pentanoic acid;N-[5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentyl]acetamide
• SMILES: CC(=O)NCCCCCn1c(SCc2cc(C)ccc2C)nc2ccsc2c1=O.COc1ccc2nc(SCc3cc(C)ccc3C)n(CCCCC(=O)O)c(=O)c2c1.Cc1ccc(C)c(CSc2nc3ccc(Cl)cc3c(=O)n2CCCCC(=O)O)c1.Cc1ccc(C)c(CSc2nc3ccsc3c(=O)n2CCCCCN)c1.O=C(O)CCCCn1c(SCc2c(Cl)cccc2Cl)nc2ccccc2c1=O
• InChI: InChI=1S/C23H26N2O4S.C22H23ClN2O3S.C22H27N3O2S2.C20H18Cl2N2O3S.C20H25N3OS2/c1-15-7-8-16(2)17(12-15)14-30-23-24-20-10-9-18(29-3)13-19(20)22(28)25(23)11-5-4-6-21(26)27;1-14-6-7-15(2)16(11-14)13-29-22-24-19-9-8-17(23)12-18(19)21(28)25(22)10-4-3-5-20(26)27;1-15-7-8-16(2)18(13-15)14-29-22-24-19-9-12-28-20(19)21(27)25(22)11-6-4-5-10-23-17(3)26;21-15-7-5-8-16(22)14(15)12-28-20-23-17-9-2-1-6-13(17)19(27)24(20)11-4-3-10-18(25)26;1-14-6-7-15(2)16(12-14)13-26-20-22-17-8-11-25-18(17)19(24)23(20)10-5-3-4-9-21/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,26,27);6-9,11-12H,3-5,10,13H2,1-2H3,(H,26,27);7-9,12-13H,4-6,10-11,14H2,1-3H3,(H,23,26);1-2,5-9H,3-4,10-12H2,(H,25,26);6-8,11-12H,3-5,9-10,13,21H2,1-2H3
• InChIKey: ZACPYFQAQVMUMD-UHFFFAOYSA-N
• XLogP: 24.20
• TPSA: 350.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 42
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2112.03
LogP ≤ 5	24.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-aminopentyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one;5-[6-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methoxy-4-oxoquinazolin-3-yl]pentanoic acid;N-[5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentyl]acetamide?

The IUPAC name of 3-(5-aminopentyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one;5-[6-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methoxy-4-oxoquinazolin-3-yl]pentanoic acid;N-[5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentyl]acetamide (CID 162063221) is 3-(5-aminopentyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one;5-[6-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methoxy-4-oxoquinazolin-3-yl]pentanoic acid;N-[5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentyl]acetamide.

What is the SMILES notation for 3-(5-aminopentyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one;5-[6-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methoxy-4-oxoquinazolin-3-yl]pentanoic acid;N-[5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentyl]acetamide?

The canonical SMILES for 3-(5-aminopentyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one;5-[6-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methoxy-4-oxoquinazolin-3-yl]pentanoic acid;N-[5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentyl]acetamide is CC(=O)NCCCCCn1c(SCc2cc(C)ccc2C)nc2ccsc2c1=O.COc1ccc2nc(SCc3cc(C)ccc3C)n(CCCCC(=O)O)c(=O)c2c1.Cc1ccc(C)c(CSc2nc3ccc(Cl)cc3c(=O)n2CCCCC(=O)O)c1.Cc1ccc(C)c(CSc2nc3ccsc3c(=O)n2CCCCCN)c1.O=C(O)CCCCn1c(SCc2c(Cl)cccc2Cl)nc2ccccc2c1=O.

What is the InChIKey of 3-(5-aminopentyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one;5-[6-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methoxy-4-oxoquinazolin-3-yl]pentanoic acid;N-[5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentyl]acetamide?

The InChIKey is ZACPYFQAQVMUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S.C22H23ClN2O3S.C22H27N3O2S2.C20H18Cl2N2O3S.C20H25N3OS2/c1-15-7-8-16(2)17(12-15)14-30-23-24-20-10-9-18(29-3)13-19(20)22(28)25(23)11-5-4-6-21(26)27;1-14-6-7-15(2)16(11-14)13-29-22-24-19-9-8-17(23)12-18(19)21(28)25(22)10-4-3-5-20(26)27;1-15-7-8-16(2)18(13-15)14-29-22-24-19-9-12-28-20(19)21(27)25(22)11-6-4-5-10-23-17(3)26;21-15-7-5-8-16(22)14(15)12-28-20-23-17-9-2-1-6-13(17)19(27)24(20)11-4-3-10-18(25)26;1-14-6-7-15(2)16(12-14)13-26-20-22-17-8-11-25-18(17)19(24)23(20)10-5-3-4-9-21/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,26,27);6-9,11-12H,3-5,10,13H2,1-2H3,(H,26,27);7-9,12-13H,4-6,10-11,14H2,1-3H3,(H,23,26);1-2,5-9H,3-4,10-12H2,(H,25,26);6-8,11-12H,3-5,9-10,13,21H2,1-2H3.

What are the key properties of 3-(5-aminopentyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one;5-[6-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methoxy-4-oxoquinazolin-3-yl]pentanoic acid;N-[5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentyl]acetamide?

3-(5-aminopentyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one;5-[6-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methoxy-4-oxoquinazolin-3-yl]pentanoic acid;N-[5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentyl]acetamide has a molecular weight of 2112.03 g/mol, XLogP of 24.20, 42 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-aminopentyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one;5-[6-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methoxy-4-oxoquinazolin-3-yl]pentanoic acid;N-[5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentyl]acetamide is sourced from PubChem (CID 162063221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).