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

C27H32ClFN4O4S — CID 140517696

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

5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 140517696) has the molecular formula C27H32ClFN4O4S and a molecular weight of 563.10 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 140517696
• Molecular Formula: C27H32ClFN4O4S
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.18
• IUPAC Name: 5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1)N(CC1CCC1)C1CCC1)c1ccc(Cl)s1
• InChI: InChI=1S/C27H32ClFN4O4S/c28-24-10-9-23(38-24)27(36)30-14-22(33(19-5-2-6-19)15-17-3-1-4-17)26(35)31-18-7-8-21(20(29)13-18)32-11-12-37-16-25(32)34/h7-10,13,17,19,22H,1-6,11-12,14-16H2,(H,30,36)(H,31,35)/t22-/m0/s1
• InChIKey: RYUBLTWDEVMOIW-QFIPXVFZSA-N
• XLogP: 4.30
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 140517696) is 5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1)N(CC1CCC1)C1CCC1)c1ccc(Cl)s1.

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

The InChIKey is RYUBLTWDEVMOIW-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32ClFN4O4S/c28-24-10-9-23(38-24)27(36)30-14-22(33(19-5-2-6-19)15-17-3-1-4-17)26(35)31-18-7-8-21(20(29)13-18)32-11-12-37-16-25(32)34/h7-10,13,17,19,22H,1-6,11-12,14-16H2,(H,30,36)(H,31,35)/t22-/m0/s1.

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

5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 563.10 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 140517696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).