N-[2-(3,4-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

C29H35N3O6S — CID 98108702

About N-[2-(3,4-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(3,4-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 98108702) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 98108702
• Molecular Formula: C29H35N3O6S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.22
• IUPAC Name: N-[2-(3,4-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1)N(C(=O)CNC(=O)c1cccs1)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C29H35N3O6S/c1-7-29(2,3)31-28(35)26(19-10-8-11-21(16-19)36-4)32(20-13-14-22(37-5)23(17-20)38-6)25(33)18-30-27(34)24-12-9-15-39-24/h8-17,26H,7,18H2,1-6H3,(H,30,34)(H,31,35)/t26-/m0/s1
• InChIKey: FPHRMOCSXZYFSR-SANMLTNESA-N
• XLogP: 4.58
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(3,4-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (CID 98108702) is N-[2-(3,4-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(3,4-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1)N(C(=O)CNC(=O)c1cccs1)c1ccc(OC)c(OC)c1.

What is the InChIKey of N-[2-(3,4-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is FPHRMOCSXZYFSR-SANMLTNESA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-7-29(2,3)31-28(35)26(19-10-8-11-21(16-19)36-4)32(20-13-14-22(37-5)23(17-20)38-6)25(33)18-30-27(34)24-12-9-15-39-24/h8-17,26H,7,18H2,1-6H3,(H,30,34)(H,31,35)/t26-/m0/s1.

What are the key properties of N-[2-(3,4-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

N-[2-(3,4-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 553.68 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 98108702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).