N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide

C27H29FN2O4S2 — CID 93172654

About N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide

N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide (PubChem CID 93172654) has the molecular formula C27H29FN2O4S2 and a molecular weight of 528.67 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
• PubChem CID: 93172654
• Molecular Formula: C27H29FN2O4S2
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.16
• IUPAC Name: N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@H]2COc2ccccc2F)CC2CC2)cc1
• InChI: InChI=1S/C27H29FN2O4S2/c1-19-6-10-21(11-7-19)36(32,33)29(16-20-8-9-20)17-27(31)30-14-12-26-22(13-15-35-26)24(30)18-34-25-5-3-2-4-23(25)28/h2-7,10-11,13,15,20,24H,8-9,12,14,16-18H2,1H3/t24-/m1/s1
• InChIKey: NRQQYOCQLGEFAG-XMMPIXPASA-N
• XLogP: 4.80
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide (CID 93172654) is N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.

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

The canonical SMILES for N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@H]2COc2ccccc2F)CC2CC2)cc1.

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

The InChIKey is NRQQYOCQLGEFAG-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29FN2O4S2/c1-19-6-10-21(11-7-19)36(32,33)29(16-20-8-9-20)17-27(31)30-14-12-26-22(13-15-35-26)24(30)18-34-25-5-3-2-4-23(25)28/h2-7,10-11,13,15,20,24H,8-9,12,14,16-18H2,1H3/t24-/m1/s1.

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

N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide has a molecular weight of 528.67 g/mol, XLogP of 4.80, 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-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 93172654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).