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

C28H32N4O4S — CID 58152351

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate (PubChem CID 58152351) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate
• PubChem CID: 58152351
• Molecular Formula: C28H32N4O4S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.21
• IUPAC Name: [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate
• SMILES: COc1cccc(C(C)CC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCc2cn[nH]c2C)C3)c1
• InChI: InChI=1S/C28H32N4O4S/c1-17(20-5-4-6-23(11-20)35-3)9-22(33)12-27-25(13-29)24-8-7-19(10-26(24)37-27)16-36-28(34)30-14-21-15-31-32-18(21)2/h4-6,11,15,17,19H,7-10,12,14,16H2,1-3H3,(H,30,34)(H,31,32)
• InChIKey: FPHRGLKEGXLYEH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 117.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate (CID 58152351) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate.

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

The canonical SMILES for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate is COc1cccc(C(C)CC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCc2cn[nH]c2C)C3)c1.

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

The InChIKey is FPHRGLKEGXLYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-17(20-5-4-6-23(11-20)35-3)9-22(33)12-27-25(13-29)24-8-7-19(10-26(24)37-27)16-36-28(34)30-14-21-15-31-32-18(21)2/h4-6,11,15,17,19H,7-10,12,14,16H2,1-3H3,(H,30,34)(H,31,32).

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate has a molecular weight of 520.66 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).