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

C26H30ClFN4O4S — CID 91351020

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

5-chloro-N-[(2S)-2-[cyclobutylmethyl(cyclopropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91351020) has the molecular formula C26H30ClFN4O4S and a molecular weight of 549.07 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[cyclobutylmethyl(cyclopropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-[cyclobutylmethyl(cyclopropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91351020
• Molecular Formula: C26H30ClFN4O4S
• Molecular Weight: 549.07 g/mol
• Exact Mass: 548.17
• IUPAC Name: 5-chloro-N-[(2S)-2-[cyclobutylmethyl(cyclopropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1)N(CC1CCC1)C1CC1)c1ccc(Cl)s1
• InChI: InChI=1S/C26H30ClFN4O4S/c27-23-9-8-22(37-23)26(35)29-13-21(32(18-5-6-18)14-16-2-1-3-16)25(34)30-17-4-7-20(19(28)12-17)31-10-11-36-15-24(31)33/h4,7-9,12,16,18,21H,1-3,5-6,10-11,13-15H2,(H,29,35)(H,30,34)/t21-/m0/s1
• InChIKey: GKBAJORFKSBUSL-NRFANRHFSA-N
• XLogP: 3.91
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.07
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-2-[cyclobutylmethyl(cyclopropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 91351020) is 5-chloro-N-[(2S)-2-[cyclobutylmethyl(cyclopropyl)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-[cyclobutylmethyl(cyclopropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-2-[cyclobutylmethyl(cyclopropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1)N(CC1CCC1)C1CC1)c1ccc(Cl)s1.

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

The InChIKey is GKBAJORFKSBUSL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30ClFN4O4S/c27-23-9-8-22(37-23)26(35)29-13-21(32(18-5-6-18)14-16-2-1-3-16)25(34)30-17-4-7-20(19(28)12-17)31-10-11-36-15-24(31)33/h4,7-9,12,16,18,21H,1-3,5-6,10-11,13-15H2,(H,29,35)(H,30,34)/t21-/m0/s1.

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

5-chloro-N-[(2S)-2-[cyclobutylmethyl(cyclopropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 549.07 g/mol, XLogP of 3.91, 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)-2-[cyclobutylmethyl(cyclopropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91351020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).