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

C22H22ClF4N5O5S — CID 91221559

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

5-chloro-N-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91221559) has the molecular formula C22H22ClF4N5O5S and a molecular weight of 579.96 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91221559
• Molecular Formula: C22H22ClF4N5O5S
• Molecular Weight: 579.96 g/mol
• Exact Mass: 579.10
• IUPAC Name: 5-chloro-N-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: O=C(NCC(F)F)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F
• InChI: InChI=1S/C22H22ClF4N5O5S/c23-16-4-3-15(38-16)21(35)28-8-14(31-22(36)29-9-17(24)25)20(34)30-13-2-1-11(7-12(13)19(26)27)32-5-6-37-10-18(32)33/h1-4,7,14,17,19H,5-6,8-10H2,(H,28,35)(H,30,34)(H2,29,31,36)/t14-/m0/s1
• InChIKey: MOWRCIHHHAAANK-AWEZNQCLSA-N
• XLogP: 3.00
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.96
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 91221559) is 5-chloro-N-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(NCC(F)F)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F.

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

The InChIKey is MOWRCIHHHAAANK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22ClF4N5O5S/c23-16-4-3-15(38-16)21(35)28-8-14(31-22(36)29-9-17(24)25)20(34)30-13-2-1-11(7-12(13)19(26)27)32-5-6-37-10-18(32)33/h1-4,7,14,17,19H,5-6,8-10H2,(H,28,35)(H,30,34)(H2,29,31,36)/t14-/m0/s1.

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

5-chloro-N-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 579.96 g/mol, XLogP of 3.00, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-2-(2,2-difluoroethylcarbamoylamino)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91221559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).