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

C23H21N5O4S — CID 58152196

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
SMILESCc1cc(CNC(=O)OC2CCc3c(sc(NC(=O)/C=C/c4cccnc4)c3C#N)C2)on1
InChIInChI=1S/C23H21N5O4S/c1-14-9-17(32-28-14)13-26-23(30)31-16-5-6-18-19(11-24)22(33-20(18)10-16)27-21(29)7-4-15-3-2-8-25-12-15/h2-4,7-9,12,16H,5-6,10,13H2,1H3,(H,26,30)(H,27,29)/b7-4+
InChIKeyKOODCERWHMSDFQ-QPJJXVBHSA-N
MW463.52 g/mol
LogP3.75
Rot. Bonds6

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

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate (PubChem CID 58152196) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 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] N-[(3-methyl-1,2-oxazol-5-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] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
PubChem CID58152196
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
SMILESCc1cc(CNC(=O)OC2CCc3c(sc(NC(=O)/C=C/c4cccnc4)c3C#N)C2)on1
InChIInChI=1S/C23H21N5O4S/c1-14-9-17(32-28-14)13-26-23(30)31-16-5-6-18-19(11-24)22(33-20(18)10-16)27-21(29)7-4-15-3-2-8-25-12-15/h2-4,7-9,12,16H,5-6,10,13H2,1H3,(H,26,30)(H,27,29)/b7-4+
InChIKeyKOODCERWHMSDFQ-QPJJXVBHSA-N
XLogP3.75
TPSA130.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.75
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] N-[(3-methyl-1,2-oxazol-5-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] N-[(3-methyl-1,2-oxazol-5-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] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate (CID 58152196) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-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] N-[(3-methyl-1,2-oxazol-5-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] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate is Cc1cc(CNC(=O)OC2CCc3c(sc(NC(=O)/C=C/c4cccnc4)c3C#N)C2)on1.
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] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate?
The InChIKey is KOODCERWHMSDFQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-14-9-17(32-28-14)13-26-23(30)31-16-5-6-18-19(11-24)22(33-20(18)10-16)27-21(29)7-4-15-3-2-8-25-12-15/h2-4,7-9,12,16H,5-6,10,13H2,1H3,(H,26,30)(H,27,29)/b7-4+.
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] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate has a molecular weight of 463.52 g/mol, XLogP of 3.75, 6 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] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate is sourced from PubChem (CID 58152196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).