N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide

C32H36N2O4S — CID 3443001

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide (PubChem CID 3443001) has the molecular formula C32H36N2O4S and a molecular weight of 544.72 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
• PubChem CID: 3443001
• Molecular Formula: C32H36N2O4S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.24
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)c2ccc3ccccc3c2)C(C)C)cc1OC
• InChI: InChI=1S/C32H36N2O4S/c1-22(2)34(32(36)27-13-12-25-8-6-7-9-26(25)19-27)21-31(35)33(20-28-14-10-23(3)39-28)17-16-24-11-15-29(37-4)30(18-24)38-5/h6-15,18-19,22H,16-17,20-21H2,1-5H3
• InChIKey: OLTFCWWAJRSLFN-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide (CID 3443001) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(C(=O)c2ccc3ccccc3c2)C(C)C)cc1OC.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide?

The InChIKey is OLTFCWWAJRSLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4S/c1-22(2)34(32(36)27-13-12-25-8-6-7-9-26(25)19-27)21-31(35)33(20-28-14-10-23(3)39-28)17-16-24-11-15-29(37-4)30(18-24)38-5/h6-15,18-19,22H,16-17,20-21H2,1-5H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide has a molecular weight of 544.72 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide is sourced from PubChem (CID 3443001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).