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

C23H25ClF2N4O5S — CID 140517742

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

5-chloro-N-[(2S)-2-[cyclopropyl(methyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 140517742) has the molecular formula C23H25ClF2N4O5S and a molecular weight of 542.99 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[cyclopropyl(methyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-[cyclopropyl(methyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 140517742
• Molecular Formula: C23H25ClF2N4O5S
• Molecular Weight: 542.99 g/mol
• Exact Mass: 542.12
• IUPAC Name: 5-chloro-N-[(2S)-2-[cyclopropyl(methyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CN(C1CC1)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1OC(F)F
• InChI: InChI=1S/C23H25ClF2N4O5S/c1-29(13-2-3-13)16(11-27-22(33)18-6-7-19(24)36-18)21(32)28-15-5-4-14(10-17(15)35-23(25)26)30-8-9-34-12-20(30)31/h4-7,10,13,16,23H,2-3,8-9,11-12H2,1H3,(H,27,33)(H,28,32)/t16-/m0/s1
• InChIKey: BIMKWEWMXQRDQF-INIZCTEOSA-N
• XLogP: 3.20
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.99
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-2-[cyclopropyl(methyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 140517742) is 5-chloro-N-[(2S)-2-[cyclopropyl(methyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2S)-2-[cyclopropyl(methyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is CN(C1CC1)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1OC(F)F.

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

The InChIKey is BIMKWEWMXQRDQF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25ClF2N4O5S/c1-29(13-2-3-13)16(11-27-22(33)18-6-7-19(24)36-18)21(32)28-15-5-4-14(10-17(15)35-23(25)26)30-8-9-34-12-20(30)31/h4-7,10,13,16,23H,2-3,8-9,11-12H2,1H3,(H,27,33)(H,28,32)/t16-/m0/s1.

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

5-chloro-N-[(2S)-2-[cyclopropyl(methyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 542.99 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-2-[cyclopropyl(methyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 140517742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).