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

C26H33ClN4O4S — CID 91561618

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

5-chloro-N-[(2S)-2-[cyclopropyl(2,2-dimethylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 91561618) has the molecular formula C26H33ClN4O4S and a molecular weight of 533.09 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[cyclopropyl(2,2-dimethylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-[cyclopropyl(2,2-dimethylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 91561618
• Molecular Formula: C26H33ClN4O4S
• Molecular Weight: 533.09 g/mol
• Exact Mass: 532.19
• IUPAC Name: 5-chloro-N-[(2S)-2-[cyclopropyl(2,2-dimethylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• SMILES: CC(C)(C)CN(C1CC1)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
• InChI: InChI=1S/C26H33ClN4O4S/c1-26(2,3)16-31(19-8-9-19)20(14-28-25(34)21-10-11-22(27)36-21)24(33)29-17-4-6-18(7-5-17)30-12-13-35-15-23(30)32/h4-7,10-11,19-20H,8-9,12-16H2,1-3H3,(H,28,34)(H,29,33)/t20-/m0/s1
• InChIKey: UIADITNTKRYWSW-FQEVSTJZSA-N
• XLogP: 4.01
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.09
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-[cyclopropyl(2,2-dimethylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S)-2-[cyclopropyl(2,2-dimethylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (CID 91561618) is 5-chloro-N-[(2S)-2-[cyclopropyl(2,2-dimethylpropyl)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-[cyclopropyl(2,2-dimethylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-2-[cyclopropyl(2,2-dimethylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is CC(C)(C)CN(C1CC1)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1.

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

The InChIKey is UIADITNTKRYWSW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33ClN4O4S/c1-26(2,3)16-31(19-8-9-19)20(14-28-25(34)21-10-11-22(27)36-21)24(33)29-17-4-6-18(7-5-17)30-12-13-35-15-23(30)32/h4-7,10-11,19-20H,8-9,12-16H2,1-3H3,(H,28,34)(H,29,33)/t20-/m0/s1.

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

5-chloro-N-[(2S)-2-[cyclopropyl(2,2-dimethylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 533.09 g/mol, XLogP of 4.01, 9 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-[cyclopropyl(2,2-dimethylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 91561618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).