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

C24H28ClFN4O4S — CID 91469406

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

5-chloro-N-[(2R)-2-[cyclopropylmethyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91469406) has the molecular formula C24H28ClFN4O4S and a molecular weight of 523.03 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[cyclopropylmethyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-[cyclopropylmethyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91469406
• Molecular Formula: C24H28ClFN4O4S
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.15
• IUPAC Name: 5-chloro-N-[(2R)-2-[cyclopropylmethyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CCN(CC1CC1)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1
• InChI: InChI=1S/C24H28ClFN4O4S/c1-2-29(13-15-3-4-15)19(12-27-24(33)20-7-8-21(25)35-20)23(32)28-16-5-6-18(17(26)11-16)30-9-10-34-14-22(30)31/h5-8,11,15,19H,2-4,9-10,12-14H2,1H3,(H,27,33)(H,28,32)/t19-/m1/s1
• InChIKey: KARIODAETLBSML-LJQANCHMSA-N
• XLogP: 3.37
• 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	523.03
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2R)-2-[cyclopropylmethyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 91469406) is 5-chloro-N-[(2R)-2-[cyclopropylmethyl(ethyl)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-[cyclopropylmethyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2R)-2-[cyclopropylmethyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is CCN(CC1CC1)[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-[cyclopropylmethyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The InChIKey is KARIODAETLBSML-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28ClFN4O4S/c1-2-29(13-15-3-4-15)19(12-27-24(33)20-7-8-21(25)35-20)23(32)28-16-5-6-18(17(26)11-16)30-9-10-34-14-22(30)31/h5-8,11,15,19H,2-4,9-10,12-14H2,1H3,(H,27,33)(H,28,32)/t19-/m1/s1.

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

5-chloro-N-[(2R)-2-[cyclopropylmethyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 523.03 g/mol, XLogP of 3.37, 10 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-[cyclopropylmethyl(ethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91469406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).