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

C24H29ClF2N4O4S — CID 91101395

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

5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91101395) has the molecular formula C24H29ClF2N4O4S and a molecular weight of 543.04 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91101395
• Molecular Formula: C24H29ClF2N4O4S
• Molecular Weight: 543.04 g/mol
• Exact Mass: 542.16
• IUPAC Name: 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CC(C)CN(C)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F
• InChI: InChI=1S/C24H29ClF2N4O4S/c1-14(2)12-30(3)18(11-28-24(34)19-6-7-20(25)36-19)23(33)29-17-5-4-15(10-16(17)22(26)27)31-8-9-35-13-21(31)32/h4-7,10,14,18,22H,8-9,11-13H2,1-3H3,(H,28,34)(H,29,33)/t18-/m0/s1
• InChIKey: RAFQRNHDJFDLHG-SFHVURJKSA-N
• XLogP: 4.03
• 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	543.04
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide (CID 91101395) is 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide is CC(C)CN(C)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F.

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

The InChIKey is RAFQRNHDJFDLHG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29ClF2N4O4S/c1-14(2)12-30(3)18(11-28-24(34)19-6-7-20(25)36-19)23(33)29-17-5-4-15(10-16(17)22(26)27)31-8-9-35-13-21(31)32/h4-7,10,14,18,22H,8-9,11-13H2,1-3H3,(H,28,34)(H,29,33)/t18-/m0/s1.

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

5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 543.04 g/mol, XLogP of 4.03, 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)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91101395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).