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

C25H32ClFN4O4S — CID 91591332

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

5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91591332) has the molecular formula C25H32ClFN4O4S and a molecular weight of 539.07 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91591332
• Molecular Formula: C25H32ClFN4O4S
• Molecular Weight: 539.07 g/mol
• Exact Mass: 538.18
• IUPAC Name: 5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CCN(CC(C)(C)C)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1
• InChI: InChI=1S/C25H32ClFN4O4S/c1-5-30(15-25(2,3)4)19(13-28-24(34)20-8-9-21(26)36-20)23(33)29-16-6-7-18(17(27)12-16)31-10-11-35-14-22(31)32/h6-9,12,19H,5,10-11,13-15H2,1-4H3,(H,28,34)(H,29,33)/t19-/m0/s1
• InChIKey: BRFQJBCOXGDZCH-IBGZPJMESA-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	539.07
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-[2,2-dimethylpropyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 91591332) is 5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is CCN(CC(C)(C)C)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1.

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

The InChIKey is BRFQJBCOXGDZCH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32ClFN4O4S/c1-5-30(15-25(2,3)4)19(13-28-24(34)20-8-9-21(26)36-20)23(33)29-16-6-7-18(17(27)12-16)31-10-11-35-14-22(31)32/h6-9,12,19H,5,10-11,13-15H2,1-4H3,(H,28,34)(H,29,33)/t19-/m0/s1.

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

5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 539.07 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-[2,2-dimethylpropyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91591332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).