N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide

C28H31ClN2O3S — CID 93166588

About N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide

N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide (PubChem CID 93166588) has the molecular formula C28H31ClN2O3S and a molecular weight of 511.09 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
• PubChem CID: 93166588
• Molecular Formula: C28H31ClN2O3S
• Molecular Weight: 511.09 g/mol
• Exact Mass: 510.17
• IUPAC Name: N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide
• SMILES: Cc1cc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccccc2C)C(C)C)ccc1Cl
• InChI: InChI=1S/C28H31ClN2O3S/c1-18(2)31(28(33)22-8-6-5-7-19(22)3)16-27(32)30-13-11-26-23(12-14-35-26)25(30)17-34-21-9-10-24(29)20(4)15-21/h5-10,12,14-15,18,25H,11,13,16-17H2,1-4H3/t25-/m1/s1
• InChIKey: KZIKDBQXJYILQF-RUZDIDTESA-N
• XLogP: 6.07
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.09
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide (CID 93166588) is N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide.

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

The canonical SMILES for N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide is Cc1cc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2ccccc2C)C(C)C)ccc1Cl.

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

The InChIKey is KZIKDBQXJYILQF-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31ClN2O3S/c1-18(2)31(28(33)22-8-6-5-7-19(22)3)16-27(32)30-13-11-26-23(12-14-35-26)25(30)17-34-21-9-10-24(29)20(4)15-21/h5-10,12,14-15,18,25H,11,13,16-17H2,1-4H3/t25-/m1/s1.

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

N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 511.09 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 93166588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).