[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate

C27H30N4O4S — CID 58152181

About [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate (PubChem CID 58152181) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
• PubChem CID: 58152181
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
• SMILES: COc1cccc(CCC(=O)Cc2sc3c(c2C#N)CCC(OC(=O)NCc2cc(C)nn2C)C3)c1
• InChI: InChI=1S/C27H30N4O4S/c1-17-11-19(31(2)30-17)16-29-27(33)35-22-9-10-23-24(15-28)25(36-26(23)14-22)13-20(32)8-7-18-5-4-6-21(12-18)34-3/h4-6,11-12,22H,7-10,13-14,16H2,1-3H3,(H,29,33)
• InChIKey: MTKMWPUNWOHGJK-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 106.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?

The IUPAC name of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate (CID 58152181) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate.

What is the SMILES notation for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?

The canonical SMILES for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate is COc1cccc(CCC(=O)Cc2sc3c(c2C#N)CCC(OC(=O)NCc2cc(C)nn2C)C3)c1.

What is the InChIKey of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?

The InChIKey is MTKMWPUNWOHGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-17-11-19(31(2)30-17)16-29-27(33)35-22-9-10-23-24(15-28)25(36-26(23)14-22)13-20(32)8-7-18-5-4-6-21(12-18)34-3/h4-6,11-12,22H,7-10,13-14,16H2,1-3H3,(H,29,33).

What are the key properties of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate?

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate has a molecular weight of 506.63 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 58152181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).