N-[2-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide

C27H30N4O6S — CID 98108716

About N-[2-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 98108716) has the molecular formula C27H30N4O6S and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[2-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 98108716
• Molecular Formula: C27H30N4O6S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.19
• IUPAC Name: N-[2-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc1OC
• InChI: InChI=1S/C27H30N4O6S/c1-35-21-10-9-18(14-22(21)36-2)25(27(34)29-16-20-7-4-12-37-20)31(19-6-3-11-28-15-19)24(32)17-30-26(33)23-8-5-13-38-23/h3,5-6,8-11,13-15,20,25H,4,7,12,16-17H2,1-2H3,(H,29,34)(H,30,33)/t20-,25+/m1/s1
• InChIKey: AYVNVNUVDIDZCF-NLFFAJNJSA-N
• XLogP: 2.96
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide (CID 98108716) is N-[2-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide is COc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc1OC.

What is the InChIKey of N-[2-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is AYVNVNUVDIDZCF-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H30N4O6S/c1-35-21-10-9-18(14-22(21)36-2)25(27(34)29-16-20-7-4-12-37-20)31(19-6-3-11-28-15-19)24(32)17-30-26(33)23-8-5-13-38-23/h3,5-6,8-11,13-15,20,25H,4,7,12,16-17H2,1-2H3,(H,29,34)(H,30,33)/t20-,25+/m1/s1.

What are the key properties of N-[2-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide?

N-[2-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-pyridin-3-ylamino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 98108716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).