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

C29H30N2O5S — CID 93171318

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

N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93171318) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 93171318
• Molecular Formula: C29H30N2O5S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.19
• IUPAC Name: N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1ccccc1OC[C@@H]1c2ccsc2CCN1C(=O)CN(CC1CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H30N2O5S/c1-19-4-2-3-5-24(19)34-17-23-22-11-13-37-27(22)10-12-31(23)28(32)16-30(15-20-6-7-20)29(33)21-8-9-25-26(14-21)36-18-35-25/h2-5,8-9,11,13-14,20,23H,6-7,10,12,15-18H2,1H3/t23-/m1/s1
• InChIKey: OTTGAPUBZMTDMO-HSZRJFAPSA-N
• XLogP: 4.84
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 93171318) is N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

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

The canonical SMILES for N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is Cc1ccccc1OC[C@@H]1c2ccsc2CCN1C(=O)CN(CC1CC1)C(=O)c1ccc2c(c1)OCO2.

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

The InChIKey is OTTGAPUBZMTDMO-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-19-4-2-3-5-24(19)34-17-23-22-11-13-37-27(22)10-12-31(23)28(32)16-30(15-20-6-7-20)29(33)21-8-9-25-26(14-21)36-18-35-25/h2-5,8-9,11,13-14,20,23H,6-7,10,12,15-18H2,1H3/t23-/m1/s1.

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

N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-N-[2-[(4S)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93171318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).