N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzamide

C30H34N2O4S — CID 93168627

About N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzamide

N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzamide (PubChem CID 93168627) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzamide
• PubChem CID: 93168627
• Molecular Formula: C30H34N2O4S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.22
• IUPAC Name: N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccc(C)cc2C)CC2CC2)cc1
• InChI: InChI=1S/C30H34N2O4S/c1-20-4-11-27(21(2)16-20)36-19-26-25-13-15-37-28(25)12-14-32(26)29(33)18-31(17-22-5-6-22)30(34)23-7-9-24(35-3)10-8-23/h4,7-11,13,15-16,22,26H,5-6,12,14,17-19H2,1-3H3/t26-/m0/s1
• InChIKey: TUPNSMBFJWIQNK-SANMLTNESA-N
• XLogP: 5.43
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzamide?

The IUPAC name of N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzamide (CID 93168627) is N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzamide.

What is the SMILES notation for N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzamide?

The canonical SMILES for N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzamide is COc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccc(C)cc2C)CC2CC2)cc1.

What is the InChIKey of N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzamide?

The InChIKey is TUPNSMBFJWIQNK-SANMLTNESA-N. The full InChI is InChI=1S/C30H34N2O4S/c1-20-4-11-27(21(2)16-20)36-19-26-25-13-15-37-28(25)12-14-32(26)29(33)18-31(17-22-5-6-22)30(34)23-7-9-24(35-3)10-8-23/h4,7-11,13,15-16,22,26H,5-6,12,14,17-19H2,1-3H3/t26-/m0/s1.

What are the key properties of N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzamide?

N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzamide has a molecular weight of 518.68 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzamide is sourced from PubChem (CID 93168627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).