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

C27H31N5O3S — CID 66942935

IUPAC[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate
SMILESCc1nn(C)cc1CNC(=O)OCC1CCc2c(sc(NC(=O)CC(C)c3ccccc3)c2C#N)C1
InChIInChI=1S/C27H31N5O3S/c1-17(20-7-5-4-6-8-20)11-25(33)30-26-23(13-28)22-10-9-19(12-24(22)36-26)16-35-27(34)29-14-21-15-32(3)31-18(21)2/h4-8,15,17,19H,9-12,14,16H2,1-3H3,(H,29,34)(H,30,33)
InChIKeyFQSIZOYEMFUCJB-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.83
Rot. Bonds8

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

[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate (PubChem CID 66942935) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Name[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate
PubChem CID66942935
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate
SMILESCc1nn(C)cc1CNC(=O)OCC1CCc2c(sc(NC(=O)CC(C)c3ccccc3)c2C#N)C1
InChIInChI=1S/C27H31N5O3S/c1-17(20-7-5-4-6-8-20)11-25(33)30-26-23(13-28)22-10-9-19(12-24(22)36-26)16-35-27(34)29-14-21-15-32(3)31-18(21)2/h4-8,15,17,19H,9-12,14,16H2,1-3H3,(H,29,34)(H,30,33)
InChIKeyFQSIZOYEMFUCJB-UHFFFAOYSA-N
XLogP4.83
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate?
The IUPAC name of [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate (CID 66942935) is [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate.
What is the SMILES notation for [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate?
The canonical SMILES for [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate is Cc1nn(C)cc1CNC(=O)OCC1CCc2c(sc(NC(=O)CC(C)c3ccccc3)c2C#N)C1.
What is the InChIKey of [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate?
The InChIKey is FQSIZOYEMFUCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-17(20-7-5-4-6-8-20)11-25(33)30-26-23(13-28)22-10-9-19(12-24(22)36-26)16-35-27(34)29-14-21-15-32(3)31-18(21)2/h4-8,15,17,19H,9-12,14,16H2,1-3H3,(H,29,34)(H,30,33).
What are the key properties of [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate?
[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate has a molecular weight of 505.64 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 66942935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).