tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;6,6-dimethyl-5H-thieno[2,3-c]pyrrol-4-one;methyl 2-(2-bromo-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate;methyl 2-(6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate

C79H90BrCl4N11O14S5 — CID 165061609

About tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;6,6-dimethyl-5H-thieno[2,3-c]pyrrol-4-one;methyl 2-(2-bromo-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate;methyl 2-(6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate

tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;6,6-dimethyl-5H-thieno[2,3-c]pyrrol-4-one;methyl 2-(2-bromo-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate;methyl 2-(6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate (PubChem CID 165061609) has the molecular formula C79H90BrCl4N11O14S5 and a molecular weight of 1799.70 g/mol. Its IUPAC name is tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;6,6-dimethyl-5H-thieno[2,3-c]pyrrol-4-one;methyl 2-(2-bromo-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate;methyl 2-(6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;6,6-dimethyl-5H-thieno[2,3-c]pyrrol-4-one;methyl 2-(2-bromo-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate;methyl 2-(6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate
• PubChem CID: 165061609
• Molecular Formula: C79H90BrCl4N11O14S5
• Molecular Weight: 1799.70 g/mol
• Exact Mass: 1795.32
• IUPAC Name: tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;6,6-dimethyl-5H-thieno[2,3-c]pyrrol-4-one;methyl 2-(2-bromo-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate;methyl 2-(6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate
• SMILES: CC(C(=O)N[C@H](CO)c1cccc(Cl)c1)N1C(=O)c2cc(-c3nc(NC4CCOCC4)ncc3Cl)sc2C1(C)C.CC(C(=O)OC(C)(C)C)N1C(=O)c2cc(-c3nc(Cl)ncc3Cl)sc2C1(C)C.CC1(C)NC(=O)c2ccsc21.COC(=O)C(C)N1C(=O)c2cc(Br)sc2C1(C)C.COC(=O)C(C)N1C(=O)c2ccsc2C1(C)C
• InChI: InChI=1S/C28H31Cl2N5O4S.C19H21Cl2N3O3S.C12H14BrNO3S.C12H15NO3S.C8H9NOS/c1-15(25(37)33-21(14-36)16-5-4-6-17(29)11-16)35-26(38)19-12-22(40-24(19)28(35,2)3)23-20(30)13-31-27(34-23)32-18-7-9-39-10-8-18;1-9(16(26)27-18(2,3)4)24-15(25)10-7-12(28-14(10)19(24,5)6)13-11(20)8-22-17(21)23-13;1-6(11(16)17-4)14-10(15)7-5-8(13)18-9(7)12(14,2)3;1-7(11(15)16-4)13-10(14)8-5-6-17-9(8)12(13,2)3;1-8(2)6-5(3-4-11-6)7(10)9-8/h4-6,11-13,15,18,21,36H,7-10,14H2,1-3H3,(H,33,37)(H,31,32,34);7-9H,1-6H3;5-6H,1-4H3;5-7H,1-4H3;3-4H,1-2H3,(H,9,10)/t15?,21-;;;;/m1..../s1
• InChIKey: RHNPOAPYRYEKCL-YKWCBGGMSA-N
• XLogP: 16.46
• TPSA: 311.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.70
LogP ≤ 5	16.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;6,6-dimethyl-5H-thieno[2,3-c]pyrrol-4-one;methyl 2-(2-bromo-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate;methyl 2-(6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate?

The IUPAC name of tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;6,6-dimethyl-5H-thieno[2,3-c]pyrrol-4-one;methyl 2-(2-bromo-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate;methyl 2-(6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate (CID 165061609) is tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;6,6-dimethyl-5H-thieno[2,3-c]pyrrol-4-one;methyl 2-(2-bromo-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate;methyl 2-(6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate.

What is the SMILES notation for tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;6,6-dimethyl-5H-thieno[2,3-c]pyrrol-4-one;methyl 2-(2-bromo-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate;methyl 2-(6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate?

The canonical SMILES for tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;6,6-dimethyl-5H-thieno[2,3-c]pyrrol-4-one;methyl 2-(2-bromo-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate;methyl 2-(6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate is CC(C(=O)N[C@H](CO)c1cccc(Cl)c1)N1C(=O)c2cc(-c3nc(NC4CCOCC4)ncc3Cl)sc2C1(C)C.CC(C(=O)OC(C)(C)C)N1C(=O)c2cc(-c3nc(Cl)ncc3Cl)sc2C1(C)C.CC1(C)NC(=O)c2ccsc21.COC(=O)C(C)N1C(=O)c2cc(Br)sc2C1(C)C.COC(=O)C(C)N1C(=O)c2ccsc2C1(C)C.

What is the InChIKey of tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;6,6-dimethyl-5H-thieno[2,3-c]pyrrol-4-one;methyl 2-(2-bromo-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate;methyl 2-(6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate?

The InChIKey is RHNPOAPYRYEKCL-YKWCBGGMSA-N. The full InChI is InChI=1S/C28H31Cl2N5O4S.C19H21Cl2N3O3S.C12H14BrNO3S.C12H15NO3S.C8H9NOS/c1-15(25(37)33-21(14-36)16-5-4-6-17(29)11-16)35-26(38)19-12-22(40-24(19)28(35,2)3)23-20(30)13-31-27(34-23)32-18-7-9-39-10-8-18;1-9(16(26)27-18(2,3)4)24-15(25)10-7-12(28-14(10)19(24,5)6)13-11(20)8-22-17(21)23-13;1-6(11(16)17-4)14-10(15)7-5-8(13)18-9(7)12(14,2)3;1-7(11(15)16-4)13-10(14)8-5-6-17-9(8)12(13,2)3;1-8(2)6-5(3-4-11-6)7(10)9-8/h4-6,11-13,15,18,21,36H,7-10,14H2,1-3H3,(H,33,37)(H,31,32,34);7-9H,1-6H3;5-6H,1-4H3;5-7H,1-4H3;3-4H,1-2H3,(H,9,10)/t15?,21-;;;;/m1..../s1.

What are the key properties of tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;6,6-dimethyl-5H-thieno[2,3-c]pyrrol-4-one;methyl 2-(2-bromo-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate;methyl 2-(6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate?

tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;6,6-dimethyl-5H-thieno[2,3-c]pyrrol-4-one;methyl 2-(2-bromo-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate;methyl 2-(6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate has a molecular weight of 1799.70 g/mol, XLogP of 16.46, 15 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-(2,5-dichloropyrimidin-4-yl)-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]propanoate;2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;6,6-dimethyl-5H-thieno[2,3-c]pyrrol-4-one;methyl 2-(2-bromo-6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate;methyl 2-(6,6-dimethyl-4-oxothieno[2,3-c]pyrrol-5-yl)propanoate is sourced from PubChem (CID 165061609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).