5-chloro-N-[(2S)-2-[cyclopropyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide

C23H25ClF2N4O4S — CID 91129250

About 5-chloro-N-[(2S)-2-[cyclopropyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide

5-chloro-N-[(2S)-2-[cyclopropyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 91129250) has the molecular formula C23H25ClF2N4O4S and a molecular weight of 526.99 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[cyclopropyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-[cyclopropyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 91129250
• Molecular Formula: C23H25ClF2N4O4S
• Molecular Weight: 526.99 g/mol
• Exact Mass: 526.13
• IUPAC Name: 5-chloro-N-[(2S)-2-[cyclopropyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)N(CC(F)F)C1CC1)c1ccc(Cl)s1
• InChI: InChI=1S/C23H25ClF2N4O4S/c24-19-8-7-18(35-19)23(33)27-11-17(30(12-20(25)26)16-5-6-16)22(32)28-14-1-3-15(4-2-14)29-9-10-34-13-21(29)31/h1-4,7-8,16-17,20H,5-6,9-13H2,(H,27,33)(H,28,32)/t17-/m0/s1
• InChIKey: YJTFEGNVYFPCNF-KRWDZBQOSA-N
• XLogP: 3.23
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.99
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-2-[cyclopropyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (CID 91129250) is 5-chloro-N-[(2S)-2-[cyclopropyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2S)-2-[cyclopropyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)N(CC(F)F)C1CC1)c1ccc(Cl)s1.

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

The InChIKey is YJTFEGNVYFPCNF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25ClF2N4O4S/c24-19-8-7-18(35-19)23(33)27-11-17(30(12-20(25)26)16-5-6-16)22(32)28-14-1-3-15(4-2-14)29-9-10-34-13-21(29)31/h1-4,7-8,16-17,20H,5-6,9-13H2,(H,27,33)(H,28,32)/t17-/m0/s1.

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

5-chloro-N-[(2S)-2-[cyclopropyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 526.99 g/mol, XLogP of 3.23, 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-[cyclopropyl(2,2-difluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 91129250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).