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

C30H34N2O3S — CID 93168641

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

N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide (PubChem CID 93168641) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 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]-2-phenylacetamide.

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]-2-phenylacetamide
• PubChem CID: 93168641
• Molecular Formula: C30H34N2O3S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.23
• 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]-2-phenylacetamide
• SMILES: Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(CC2CC2)C(=O)Cc2ccccc2)c(C)c1
• InChI: InChI=1S/C30H34N2O3S/c1-21-8-11-27(22(2)16-21)35-20-26-25-13-15-36-28(25)12-14-32(26)30(34)19-31(18-24-9-10-24)29(33)17-23-6-4-3-5-7-23/h3-8,11,13,15-16,24,26H,9-10,12,14,17-20H2,1-2H3/t26-/m0/s1
• InChIKey: HIYYDVMHGAIRQL-SANMLTNESA-N
• XLogP: 5.35
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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]-2-phenylacetamide?

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]-2-phenylacetamide (CID 93168641) is N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide.

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]-2-phenylacetamide?

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]-2-phenylacetamide is Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(CC2CC2)C(=O)Cc2ccccc2)c(C)c1.

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]-2-phenylacetamide?

The InChIKey is HIYYDVMHGAIRQL-SANMLTNESA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-21-8-11-27(22(2)16-21)35-20-26-25-13-15-36-28(25)12-14-32(26)30(34)19-31(18-24-9-10-24)29(33)17-23-6-4-3-5-7-23/h3-8,11,13,15-16,24,26H,9-10,12,14,17-20H2,1-2H3/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]-2-phenylacetamide?

N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylacetamide has a molecular weight of 502.68 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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]-2-phenylacetamide is sourced from PubChem (CID 93168641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).