5-chloro-N-[(2S)-2-(cyclopropylmethylamino)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

C23H25ClF2N4O4S — CID 90923219

About 5-chloro-N-[(2S)-2-(cyclopropylmethylamino)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2S)-2-(cyclopropylmethylamino)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 90923219) has the molecular formula C23H25ClF2N4O4S and a molecular weight of 526.99 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-(cyclopropylmethylamino)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-(cyclopropylmethylamino)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 90923219
• Molecular Formula: C23H25ClF2N4O4S
• Molecular Weight: 526.99 g/mol
• Exact Mass: 526.13
• IUPAC Name: 5-chloro-N-[(2S)-2-(cyclopropylmethylamino)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@H](NCC1CC1)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)F)c1)c1ccc(Cl)s1
• InChI: InChI=1S/C23H25ClF2N4O4S/c24-19-6-5-18(35-19)23(33)28-11-16(27-10-13-1-2-13)22(32)29-14-3-4-17(15(9-14)21(25)26)30-7-8-34-12-20(30)31/h3-6,9,13,16,21,27H,1-2,7-8,10-12H2,(H,28,33)(H,29,32)/t16-/m0/s1
• InChIKey: OJONYUXODTVSOW-INIZCTEOSA-N
• XLogP: 3.44
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• 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	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-2-(cyclopropylmethylamino)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 90923219) is 5-chloro-N-[(2S)-2-(cyclopropylmethylamino)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2S)-2-(cyclopropylmethylamino)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-2-(cyclopropylmethylamino)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(NC[C@H](NCC1CC1)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)F)c1)c1ccc(Cl)s1.

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

The InChIKey is OJONYUXODTVSOW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25ClF2N4O4S/c24-19-6-5-18(35-19)23(33)28-11-16(27-10-13-1-2-13)22(32)29-14-3-4-17(15(9-14)21(25)26)30-7-8-34-12-20(30)31/h3-6,9,13,16,21,27H,1-2,7-8,10-12H2,(H,28,33)(H,29,32)/t16-/m0/s1.

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

5-chloro-N-[(2S)-2-(cyclopropylmethylamino)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 526.99 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-2-(cyclopropylmethylamino)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 90923219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).