N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide

C20H16Cl2N4O2S — CID 19269550

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19269550) has the molecular formula C20H16Cl2N4O2S and a molecular weight of 447.35 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19269550
• Molecular Formula: C20H16Cl2N4O2S
• Molecular Weight: 447.35 g/mol
• Exact Mass: 446.04
• IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: N#Cc1c(NC(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)sc2c1CCCC2
• InChI: InChI=1S/C20H16Cl2N4O2S/c21-14-5-3-6-16(18(14)22)28-11-26-9-8-15(25-26)19(27)24-20-13(10-23)12-4-1-2-7-17(12)29-20/h3,5-6,8-9H,1-2,4,7,11H2,(H,24,27)
• InChIKey: MGNHNVSAOXTTQZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.35
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19269550) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide is N#Cc1c(NC(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)sc2c1CCCC2.

What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is MGNHNVSAOXTTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O2S/c21-14-5-3-6-16(18(14)22)28-11-26-9-8-15(25-26)19(27)24-20-13(10-23)12-4-1-2-7-17(12)29-20/h3,5-6,8-9H,1-2,4,7,11H2,(H,24,27).

What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 447.35 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19269550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).