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

C27H31ClF2N4O5S — CID 90802376

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

5-chloro-N-[(2S)-2-[di(cyclobutyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 90802376) has the molecular formula C27H31ClF2N4O5S and a molecular weight of 597.08 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[di(cyclobutyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-[di(cyclobutyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 90802376
• Molecular Formula: C27H31ClF2N4O5S
• Molecular Weight: 597.08 g/mol
• Exact Mass: 596.17
• IUPAC Name: 5-chloro-N-[(2S)-2-[di(cyclobutyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1)N(C1CCC1)C1CCC1)c1ccc(Cl)s1
• InChI: InChI=1S/C27H31ClF2N4O5S/c28-23-10-9-22(40-23)26(37)31-14-20(34(17-3-1-4-17)18-5-2-6-18)25(36)32-16-7-8-19(21(13-16)39-27(29)30)33-11-12-38-15-24(33)35/h7-10,13,17-18,20,27H,1-6,11-12,14-15H2,(H,31,37)(H,32,36)/t20-/m0/s1
• InChIKey: WLLOZKYOBOLCHM-FQEVSTJZSA-N
• XLogP: 4.51
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.08
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-2-[di(cyclobutyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 90802376) is 5-chloro-N-[(2S)-2-[di(cyclobutyl)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-[di(cyclobutyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-2-[di(cyclobutyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1)N(C1CCC1)C1CCC1)c1ccc(Cl)s1.

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

The InChIKey is WLLOZKYOBOLCHM-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31ClF2N4O5S/c28-23-10-9-22(40-23)26(37)31-14-20(34(17-3-1-4-17)18-5-2-6-18)25(36)32-16-7-8-19(21(13-16)39-27(29)30)33-11-12-38-15-24(33)35/h7-10,13,17-18,20,27H,1-6,11-12,14-15H2,(H,31,37)(H,32,36)/t20-/m0/s1.

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

5-chloro-N-[(2S)-2-[di(cyclobutyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 597.08 g/mol, XLogP of 4.51, 11 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-[di(cyclobutyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 90802376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).