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

C24H24N6O3S — CID 58152152

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate
SMILESCn1cc(CNC(=O)OCC2CCc3c(sc(NC(=O)/C=C/c4cccnc4)c3C#N)C2)cn1
InChIInChI=1S/C24H24N6O3S/c1-30-14-18(13-28-30)12-27-24(32)33-15-17-4-6-19-20(10-25)23(34-21(19)9-17)29-22(31)7-5-16-3-2-8-26-11-16/h2-3,5,7-8,11,13-14,17H,4,6,9,12,15H2,1H3,(H,27,32)(H,29,31)/b7-5+
InChIKeyNRJRDNQVWMVEDO-FNORWQNLSA-N
MW476.56 g/mol
LogP3.43
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-[(1-methylpyrazol-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-[(1-methylpyrazol-4-yl)methyl]carbamate (PubChem CID 58152152) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 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-[(1-methylpyrazol-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-[(1-methylpyrazol-4-yl)methyl]carbamate
PubChem CID58152152
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate
SMILESCn1cc(CNC(=O)OCC2CCc3c(sc(NC(=O)/C=C/c4cccnc4)c3C#N)C2)cn1
InChIInChI=1S/C24H24N6O3S/c1-30-14-18(13-28-30)12-27-24(32)33-15-17-4-6-19-20(10-25)23(34-21(19)9-17)29-22(31)7-5-16-3-2-8-26-11-16/h2-3,5,7-8,11,13-14,17H,4,6,9,12,15H2,1H3,(H,27,32)(H,29,31)/b7-5+
InChIKeyNRJRDNQVWMVEDO-FNORWQNLSA-N
XLogP3.43
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.43
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-[(1-methylpyrazol-4-yl)methyl]carbamate with MolForge

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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]methyl N-[(1-methylpyrazol-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-[(1-methylpyrazol-4-yl)methyl]carbamate (CID 58152152) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-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-[(1-methylpyrazol-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-[(1-methylpyrazol-4-yl)methyl]carbamate is Cn1cc(CNC(=O)OCC2CCc3c(sc(NC(=O)/C=C/c4cccnc4)c3C#N)C2)cn1.
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-[(1-methylpyrazol-4-yl)methyl]carbamate?
The InChIKey is NRJRDNQVWMVEDO-FNORWQNLSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-30-14-18(13-28-30)12-27-24(32)33-15-17-4-6-19-20(10-25)23(34-21(19)9-17)29-22(31)7-5-16-3-2-8-26-11-16/h2-3,5,7-8,11,13-14,17H,4,6,9,12,15H2,1H3,(H,27,32)(H,29,31)/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-[(1-methylpyrazol-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-[(1-methylpyrazol-4-yl)methyl]carbamate has a molecular weight of 476.56 g/mol, XLogP of 3.43, 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-[(1-methylpyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).