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

C22H24ClFN4O4S — CID 140517704

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

5-chloro-N-[(2R)-2-[cyclopropyl(methyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 140517704) has the molecular formula C22H24ClFN4O4S and a molecular weight of 494.98 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[cyclopropyl(methyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-[cyclopropyl(methyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 140517704
• Molecular Formula: C22H24ClFN4O4S
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.12
• IUPAC Name: 5-chloro-N-[(2R)-2-[cyclopropyl(methyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CN(C1CC1)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1
• InChI: InChI=1S/C22H24ClFN4O4S/c1-27(14-3-4-14)17(11-25-22(31)18-6-7-19(23)33-18)21(30)26-13-2-5-16(15(24)10-13)28-8-9-32-12-20(28)29/h2,5-7,10,14,17H,3-4,8-9,11-12H2,1H3,(H,25,31)(H,26,30)/t17-/m1/s1
• InChIKey: PUZUOHBTXVXFFP-QGZVFWFLSA-N
• XLogP: 2.74
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2R)-2-[cyclopropyl(methyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 140517704) is 5-chloro-N-[(2R)-2-[cyclopropyl(methyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2R)-2-[cyclopropyl(methyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

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

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

The InChIKey is PUZUOHBTXVXFFP-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24ClFN4O4S/c1-27(14-3-4-14)17(11-25-22(31)18-6-7-19(23)33-18)21(30)26-13-2-5-16(15(24)10-13)28-8-9-32-12-20(28)29/h2,5-7,10,14,17H,3-4,8-9,11-12H2,1H3,(H,25,31)(H,26,30)/t17-/m1/s1.

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

5-chloro-N-[(2R)-2-[cyclopropyl(methyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 494.98 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2R)-2-[cyclopropyl(methyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 140517704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).