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

C25H28ClFN4O4S — CID 140517756

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

5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 140517756) has the molecular formula C25H28ClFN4O4S and a molecular weight of 535.04 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 140517756
• Molecular Formula: C25H28ClFN4O4S
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.15
• IUPAC Name: 5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1F)N(CC1CC1)C1CC1)c1ccc(Cl)s1
• InChI: InChI=1S/C25H28ClFN4O4S/c26-22-8-7-21(36-22)25(34)28-12-20(31(16-3-4-16)13-15-1-2-15)24(33)29-19-6-5-17(11-18(19)27)30-9-10-35-14-23(30)32/h5-8,11,15-16,20H,1-4,9-10,12-14H2,(H,28,34)(H,29,33)/t20-/m0/s1
• InChIKey: PTYKAVLBJSASFL-FQEVSTJZSA-N
• XLogP: 3.52
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	3.52
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(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 140517756) is 5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1F)N(CC1CC1)C1CC1)c1ccc(Cl)s1.

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

The InChIKey is PTYKAVLBJSASFL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28ClFN4O4S/c26-22-8-7-21(36-22)25(34)28-12-20(31(16-3-4-16)13-15-1-2-15)24(33)29-19-6-5-17(11-18(19)27)30-9-10-35-14-23(30)32/h5-8,11,15-16,20H,1-4,9-10,12-14H2,(H,28,34)(H,29,33)/t20-/m0/s1.

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

5-chloro-N-[(2S)-2-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 535.04 g/mol, XLogP of 3.52, 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-[cyclopropyl(cyclopropylmethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 140517756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).