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

C28H28N2O6S — CID 93167704

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

N-cyclopropyl-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93167704) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 93167704
• Molecular Formula: C28H28N2O6S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.17
• IUPAC Name: N-cyclopropyl-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccc3c(c2)OCO3)C2CC2)c1
• InChI: InChI=1S/C28H28N2O6S/c1-33-20-3-2-4-21(14-20)34-16-23-22-10-12-37-26(22)9-11-29(23)27(31)15-30(19-6-7-19)28(32)18-5-8-24-25(13-18)36-17-35-24/h2-5,8,10,12-14,19,23H,6-7,9,11,15-17H2,1H3/t23-/m1/s1
• InChIKey: LJYPPRCEEJSRIN-HSZRJFAPSA-N
• XLogP: 4.30
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 93167704) is N-cyclopropyl-N-[2-[(4S)-4-[(3-methoxyphenoxy)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-cyclopropyl-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-cyclopropyl-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is COc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccc3c(c2)OCO3)C2CC2)c1.

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

The InChIKey is LJYPPRCEEJSRIN-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H28N2O6S/c1-33-20-3-2-4-21(14-20)34-16-23-22-10-12-37-26(22)9-11-29(23)27(31)15-30(19-6-7-19)28(32)18-5-8-24-25(13-18)36-17-35-24/h2-5,8,10,12-14,19,23H,6-7,9,11,15-17H2,1H3/t23-/m1/s1.

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

N-cyclopropyl-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[(4S)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93167704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).