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

C22H22ClFN4O5S — CID 90765807

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

5-chloro-N-[(2S)-2-(cyclopropanecarbonylamino)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 90765807) has the molecular formula C22H22ClFN4O5S and a molecular weight of 508.96 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-(cyclopropanecarbonylamino)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-(cyclopropanecarbonylamino)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 90765807
• Molecular Formula: C22H22ClFN4O5S
• Molecular Weight: 508.96 g/mol
• Exact Mass: 508.10
• IUPAC Name: 5-chloro-N-[(2S)-2-(cyclopropanecarbonylamino)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@H](NC(=O)C1CC1)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1)c1ccc(Cl)s1
• InChI: InChI=1S/C22H22ClFN4O5S/c23-18-6-5-17(34-18)22(32)25-10-15(27-20(30)12-1-2-12)21(31)26-13-3-4-16(14(24)9-13)28-7-8-33-11-19(28)29/h3-6,9,12,15H,1-2,7-8,10-11H2,(H,25,32)(H,26,31)(H,27,30)/t15-/m0/s1
• InChIKey: FFMXJLUFOQVDNJ-HNNXBMFYSA-N
• XLogP: 2.17
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.96
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-2-(cyclopropanecarbonylamino)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 90765807) is 5-chloro-N-[(2S)-2-(cyclopropanecarbonylamino)-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-(cyclopropanecarbonylamino)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

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

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

The InChIKey is FFMXJLUFOQVDNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22ClFN4O5S/c23-18-6-5-17(34-18)22(32)25-10-15(27-20(30)12-1-2-12)21(31)26-13-3-4-16(14(24)9-13)28-7-8-33-11-19(28)29/h3-6,9,12,15H,1-2,7-8,10-11H2,(H,25,32)(H,26,31)(H,27,30)/t15-/m0/s1.

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

5-chloro-N-[(2S)-2-(cyclopropanecarbonylamino)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 508.96 g/mol, XLogP of 2.17, 8 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-(cyclopropanecarbonylamino)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 90765807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).