[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate

C24H23N5O4S — CID 58152258

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
SMILESCc1nocc1CNC(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C24H23N5O4S/c1-15-18(14-33-29-15)12-27-24(31)32-13-17-4-6-19-20(10-25)23(34-21(19)9-17)28-22(30)7-5-16-3-2-8-26-11-16/h2-3,5,7-8,11,14,17H,4,6,9,12-13H2,1H3,(H,27,31)(H,28,30)/b7-5+
InChIKeyKUAWGXYGWRPRSC-FNORWQNLSA-N
MW477.55 g/mol
LogP3.99
Rot. Bonds7

About [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate (PubChem CID 58152258) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
PubChem CID58152258
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
SMILESCc1nocc1CNC(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C24H23N5O4S/c1-15-18(14-33-29-15)12-27-24(31)32-13-17-4-6-19-20(10-25)23(34-21(19)9-17)28-22(30)7-5-16-3-2-8-26-11-16/h2-3,5,7-8,11,14,17H,4,6,9,12-13H2,1H3,(H,27,31)(H,28,30)/b7-5+
InChIKeyKUAWGXYGWRPRSC-FNORWQNLSA-N
XLogP3.99
TPSA130.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate?
The IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate (CID 58152258) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate.
What is the SMILES notation for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate?
The canonical SMILES for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate is Cc1nocc1CNC(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1.
What is the InChIKey of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate?
The InChIKey is KUAWGXYGWRPRSC-FNORWQNLSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-15-18(14-33-29-15)12-27-24(31)32-13-17-4-6-19-20(10-25)23(34-21(19)9-17)28-22(30)7-5-16-3-2-8-26-11-16/h2-3,5,7-8,11,14,17H,4,6,9,12-13H2,1H3,(H,27,31)(H,28,30)/b7-5+.
What are the key properties of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate has a molecular weight of 477.55 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).