N-[2-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

C27H28ClN3O5S — CID 98108983

About N-[2-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 98108983) has the molecular formula C27H28ClN3O5S and a molecular weight of 542.06 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 98108983
• Molecular Formula: C27H28ClN3O5S
• Molecular Weight: 542.06 g/mol
• Exact Mass: 541.14
• IUPAC Name: N-[2-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1Cl
• InChI: InChI=1S/C27H28ClN3O5S/c1-35-22-12-11-19(15-21(22)28)31(24(32)17-30-26(33)23-10-6-14-37-23)25(18-7-3-2-4-8-18)27(34)29-16-20-9-5-13-36-20/h2-4,6-8,10-12,14-15,20,25H,5,9,13,16-17H2,1H3,(H,29,34)(H,30,33)/t20-,25+/m1/s1
• InChIKey: BYQNFYHRBPMNQC-NLFFAJNJSA-N
• XLogP: 4.21
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.06
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (CID 98108983) is N-[2-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1Cl.

What is the InChIKey of N-[2-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is BYQNFYHRBPMNQC-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H28ClN3O5S/c1-35-22-12-11-19(15-21(22)28)31(24(32)17-30-26(33)23-10-6-14-37-23)25(18-7-3-2-4-8-18)27(34)29-16-20-9-5-13-36-20/h2-4,6-8,10-12,14-15,20,25H,5,9,13,16-17H2,1H3,(H,29,34)(H,30,33)/t20-,25+/m1/s1.

What are the key properties of N-[2-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

N-[2-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 542.06 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 98108983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).