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

C23H25ClF4N4O5S — CID 91484024

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

5-chloro-N-[(2S)-2-[2,2-difluoroethyl(ethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91484024) has the molecular formula C23H25ClF4N4O5S and a molecular weight of 580.99 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[2,2-difluoroethyl(ethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-[2,2-difluoroethyl(ethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91484024
• Molecular Formula: C23H25ClF4N4O5S
• Molecular Weight: 580.99 g/mol
• Exact Mass: 580.12
• IUPAC Name: 5-chloro-N-[(2S)-2-[2,2-difluoroethyl(ethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CCN(CC(F)F)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1
• InChI: InChI=1S/C23H25ClF4N4O5S/c1-2-31(11-19(25)26)15(10-29-22(35)17-5-6-18(24)38-17)21(34)30-13-3-4-14(16(9-13)37-23(27)28)32-7-8-36-12-20(32)33/h3-6,9,15,19,23H,2,7-8,10-12H2,1H3,(H,29,35)(H,30,34)/t15-/m0/s1
• InChIKey: FSCHBZODQMCNRP-HNNXBMFYSA-N
• XLogP: 3.69
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.99
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-2-[2,2-difluoroethyl(ethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 91484024) is 5-chloro-N-[(2S)-2-[2,2-difluoroethyl(ethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

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

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

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

The InChIKey is FSCHBZODQMCNRP-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25ClF4N4O5S/c1-2-31(11-19(25)26)15(10-29-22(35)17-5-6-18(24)38-17)21(34)30-13-3-4-14(16(9-13)37-23(27)28)32-7-8-36-12-20(32)33/h3-6,9,15,19,23H,2,7-8,10-12H2,1H3,(H,29,35)(H,30,34)/t15-/m0/s1.

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

5-chloro-N-[(2S)-2-[2,2-difluoroethyl(ethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 580.99 g/mol, XLogP of 3.69, 12 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-[2,2-difluoroethyl(ethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91484024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).