N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

C30H32N2O6S — CID 98422514

About N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 98422514) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 98422514
• Molecular Formula: C30H32N2O6S
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.20
• IUPAC Name: N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@H]2CCCO2)C(=O)c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C30H32N2O6S/c1-20-4-7-22(8-5-20)36-18-25-24-11-14-39-28(24)10-12-32(25)29(33)17-31(16-23-3-2-13-35-23)30(34)21-6-9-26-27(15-21)38-19-37-26/h4-9,11,14-15,23,25H,2-3,10,12-13,16-19H2,1H3/t23-,25-/m1/s1
• InChIKey: YATHRJNMDCRIRS-ILBGXUMGSA-N
• XLogP: 4.61
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 98422514) is N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@H]2CCCO2)C(=O)c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is YATHRJNMDCRIRS-ILBGXUMGSA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-20-4-7-22(8-5-20)36-18-25-24-11-14-39-28(24)10-12-32(25)29(33)17-31(16-23-3-2-13-35-23)30(34)21-6-9-26-27(15-21)38-19-37-26/h4-9,11,14-15,23,25H,2-3,10,12-13,16-19H2,1H3/t23-,25-/m1/s1.

What are the key properties of N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 548.66 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 98422514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).