3,4-dichloro-N-cyclohexyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

C29H30Cl2N2O2S — CID 3575697

About 3,4-dichloro-N-cyclohexyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

3,4-dichloro-N-cyclohexyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 3575697) has the molecular formula C29H30Cl2N2O2S and a molecular weight of 541.54 g/mol. Its IUPAC name is 3,4-dichloro-N-cyclohexyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-cyclohexyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 3575697
• Molecular Formula: C29H30Cl2N2O2S
• Molecular Weight: 541.54 g/mol
• Exact Mass: 540.14
• IUPAC Name: 3,4-dichloro-N-cyclohexyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: Cc1ccccc1C1c2ccsc2CCN1C(=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)C1CCCCC1
• InChI: InChI=1S/C29H30Cl2N2O2S/c1-19-7-5-6-10-22(19)28-23-14-16-36-26(23)13-15-32(28)27(34)18-33(21-8-3-2-4-9-21)29(35)20-11-12-24(30)25(31)17-20/h5-7,10-12,14,16-17,21,28H,2-4,8-9,13,15,18H2,1H3
• InChIKey: IIYHDANURBBXTP-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-cyclohexyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The IUPAC name of 3,4-dichloro-N-cyclohexyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 3575697) is 3,4-dichloro-N-cyclohexyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-cyclohexyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-cyclohexyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is Cc1ccccc1C1c2ccsc2CCN1C(=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)C1CCCCC1.

What is the InChIKey of 3,4-dichloro-N-cyclohexyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The InChIKey is IIYHDANURBBXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N2O2S/c1-19-7-5-6-10-22(19)28-23-14-16-36-26(23)13-15-32(28)27(34)18-33(21-8-3-2-4-9-21)29(35)20-11-12-24(30)25(31)17-20/h5-7,10-12,14,16-17,21,28H,2-4,8-9,13,15,18H2,1H3.

What are the key properties of 3,4-dichloro-N-cyclohexyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

3,4-dichloro-N-cyclohexyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 541.54 g/mol, XLogP of 7.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-cyclohexyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 3575697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).