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

C27H33ClN4O4S — CID 140517778

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

5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 140517778) has the molecular formula C27H33ClN4O4S and a molecular weight of 545.11 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 140517778
• Molecular Formula: C27H33ClN4O4S
• Molecular Weight: 545.11 g/mol
• Exact Mass: 544.19
• IUPAC Name: 5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)N(CC1CCC1)C1CCC1)c1ccc(Cl)s1
• InChI: InChI=1S/C27H33ClN4O4S/c28-24-12-11-23(37-24)27(35)29-15-22(32(20-5-2-6-20)16-18-3-1-4-18)26(34)30-19-7-9-21(10-8-19)31-13-14-36-17-25(31)33/h7-12,18,20,22H,1-6,13-17H2,(H,29,35)(H,30,34)/t22-/m0/s1
• InChIKey: JFOSYJXIRYDCSX-QFIPXVFZSA-N
• XLogP: 4.16
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.11
LogP ≤ 5	4.16
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-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (CID 140517778) is 5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)N(CC1CCC1)C1CCC1)c1ccc(Cl)s1.

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

The InChIKey is JFOSYJXIRYDCSX-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33ClN4O4S/c28-24-12-11-23(37-24)27(35)29-15-22(32(20-5-2-6-20)16-18-3-1-4-18)26(34)30-19-7-9-21(10-8-19)31-13-14-36-17-25(31)33/h7-12,18,20,22H,1-6,13-17H2,(H,29,35)(H,30,34)/t22-/m0/s1.

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

5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 545.11 g/mol, XLogP of 4.16, 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-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 140517778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).