N-(cyclopropylmethyl)-2,4,6-trimethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide

C29H34N2O3S2 — CID 5116611

About N-(cyclopropylmethyl)-2,4,6-trimethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide

N-(cyclopropylmethyl)-2,4,6-trimethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 5116611) has the molecular formula C29H34N2O3S2 and a molecular weight of 522.74 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2,4,6-trimethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-2,4,6-trimethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 5116611
• Molecular Formula: C29H34N2O3S2
• Molecular Weight: 522.74 g/mol
• Exact Mass: 522.20
• IUPAC Name: N-(cyclopropylmethyl)-2,4,6-trimethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccccc2C)CC2CC2)c(C)c1
• InChI: InChI=1S/C29H34N2O3S2/c1-19-15-21(3)29(22(4)16-19)36(33,34)30(17-23-9-10-23)18-27(32)31-13-11-26-25(12-14-35-26)28(31)24-8-6-5-7-20(24)2/h5-8,12,14-16,23,28H,9-11,13,17-18H2,1-4H3
• InChIKey: FZIWBOIVKNKXIS-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.74
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(cyclopropylmethyl)-2,4,6-trimethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (CID 5116611) is N-(cyclopropylmethyl)-2,4,6-trimethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

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

The canonical SMILES for N-(cyclopropylmethyl)-2,4,6-trimethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccccc2C)CC2CC2)c(C)c1.

What is the InChIKey of N-(cyclopropylmethyl)-2,4,6-trimethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?

The InChIKey is FZIWBOIVKNKXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3S2/c1-19-15-21(3)29(22(4)16-19)36(33,34)30(17-23-9-10-23)18-27(32)31-13-11-26-25(12-14-35-26)28(31)24-8-6-5-7-20(24)2/h5-8,12,14-16,23,28H,9-11,13,17-18H2,1-4H3.

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

N-(cyclopropylmethyl)-2,4,6-trimethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 522.74 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-2,4,6-trimethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 5116611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).