5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

C27H34ClFN4O4S — CID 90725735

About 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 90725735) has the molecular formula C27H34ClFN4O4S and a molecular weight of 565.11 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 90725735
• Molecular Formula: C27H34ClFN4O4S
• Molecular Weight: 565.11 g/mol
• Exact Mass: 564.20
• IUPAC Name: 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CC(C)(C)CN(C1CCC1)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1
• InChI: InChI=1S/C27H34ClFN4O4S/c1-27(2,3)16-33(18-5-4-6-18)21(14-30-26(36)22-9-10-23(28)38-22)25(35)31-17-7-8-20(19(29)13-17)32-11-12-37-15-24(32)34/h7-10,13,18,21H,4-6,11-12,14-16H2,1-3H3,(H,30,36)(H,31,35)/t21-/m1/s1
• InChIKey: UDDZIZBAWQAGAT-OAQYLSRUSA-N
• XLogP: 4.54
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.11
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 90725735) is 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is CC(C)(C)CN(C1CCC1)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1.

What is the InChIKey of 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The InChIKey is UDDZIZBAWQAGAT-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H34ClFN4O4S/c1-27(2,3)16-33(18-5-4-6-18)21(14-30-26(36)22-9-10-23(28)38-22)25(35)31-17-7-8-20(19(29)13-17)32-11-12-37-15-24(32)34/h7-10,13,18,21H,4-6,11-12,14-16H2,1-3H3,(H,30,36)(H,31,35)/t21-/m1/s1.

What are the key properties of 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 565.11 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 90725735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).