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

C23H22N6O3S — CID 58152138

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate
SMILESCn1cncc1CNC(=O)OC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C23H22N6O3S/c1-29-14-26-12-16(29)13-27-23(31)32-17-5-6-18-19(10-24)22(33-20(18)9-17)28-21(30)7-4-15-3-2-8-25-11-15/h2-4,7-8,11-12,14,17H,5-6,9,13H2,1H3,(H,27,31)(H,28,30)/b7-4+
InChIKeyOWSRTPVWYUDYLH-QPJJXVBHSA-N
MW462.54 g/mol
LogP3.18
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-methylimidazol-4-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-methylimidazol-4-yl)methyl]carbamate (PubChem CID 58152138) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 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-methylimidazol-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] N-[(3-methylimidazol-4-yl)methyl]carbamate
PubChem CID58152138
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-4-yl)methyl]carbamate
SMILESCn1cncc1CNC(=O)OC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C23H22N6O3S/c1-29-14-26-12-16(29)13-27-23(31)32-17-5-6-18-19(10-24)22(33-20(18)9-17)28-21(30)7-4-15-3-2-8-25-11-15/h2-4,7-8,11-12,14,17H,5-6,9,13H2,1H3,(H,27,31)(H,28,30)/b7-4+
InChIKeyOWSRTPVWYUDYLH-QPJJXVBHSA-N
XLogP3.18
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-methylimidazol-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] N-[(3-methylimidazol-4-yl)methyl]carbamate (CID 58152138) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methylimidazol-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] N-[(3-methylimidazol-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] N-[(3-methylimidazol-4-yl)methyl]carbamate is Cn1cncc1CNC(=O)OC1CCc2c(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] N-[(3-methylimidazol-4-yl)methyl]carbamate?
The InChIKey is OWSRTPVWYUDYLH-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-29-14-26-12-16(29)13-27-23(31)32-17-5-6-18-19(10-24)22(33-20(18)9-17)28-21(30)7-4-15-3-2-8-25-11-15/h2-4,7-8,11-12,14,17H,5-6,9,13H2,1H3,(H,27,31)(H,28,30)/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-methylimidazol-4-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-methylimidazol-4-yl)methyl]carbamate has a molecular weight of 462.54 g/mol, XLogP of 3.18, 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-methylimidazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).