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

C26H29N5O4S — CID 66944219

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

[3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate (PubChem CID 66944219) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate
• PubChem CID: 66944219
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate
• SMILES: COc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCC(OC(=O)NCc2ccnn2C)C3)c1
• InChI: InChI=1S/C26H29N5O4S/c1-16(17-5-4-6-19(12-17)34-3)11-24(32)30-25-22(14-27)21-8-7-20(13-23(21)36-25)35-26(33)28-15-18-9-10-29-31(18)2/h4-6,9-10,12,16,20H,7-8,11,13,15H2,1-3H3,(H,28,33)(H,30,32)
• InChIKey: JPZOOBGYRTWEJI-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 118.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate (CID 66944219) is [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate.

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

The canonical SMILES for [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate is COc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCC(OC(=O)NCc2ccnn2C)C3)c1.

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

The InChIKey is JPZOOBGYRTWEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-16(17-5-4-6-19(12-17)34-3)11-24(32)30-25-22(14-27)21-8-7-20(13-23(21)36-25)35-26(33)28-15-18-9-10-29-31(18)2/h4-6,9-10,12,16,20H,7-8,11,13,15H2,1-3H3,(H,28,33)(H,30,32).

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

[3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate has a molecular weight of 507.62 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 66944219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).