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

C24H25N5O3S2 — CID 66944438

IUPAC[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-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)C=Cc3ccsc3)c2C#N)C1
InChIInChI=1S/C24H25N5O3S2/c1-15-18(12-29(2)28-15)11-26-24(31)32-13-17-3-5-19-20(10-25)23(34-21(19)9-17)27-22(30)6-4-16-7-8-33-14-16/h4,6-8,12,14,17H,3,5,9,11,13H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyAAORGNMLLORFPF-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.41
Rot. Bonds7

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

[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate (PubChem CID 66944438) has the molecular formula C24H25N5O3S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-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-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate
PubChem CID66944438
Molecular FormulaC24H25N5O3S2
Molecular Weight495.63 g/mol
Exact Mass495.14
IUPAC Name[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-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)C=Cc3ccsc3)c2C#N)C1
InChIInChI=1S/C24H25N5O3S2/c1-15-18(12-29(2)28-15)11-26-24(31)32-13-17-3-5-19-20(10-25)23(34-21(19)9-17)27-22(30)6-4-16-7-8-33-14-16/h4,6-8,12,14,17H,3,5,9,11,13H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyAAORGNMLLORFPF-UHFFFAOYSA-N
XLogP4.41
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.41
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-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate with MolForge

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Related Compounds

[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate
CID 66942459
[3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methylimidazol-4-yl)methyl]carbamate
CID 87212684
[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(4-hydroxycyclohexyl)carbamate
CID 66944280
[3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(4-hydroxycyclohexyl)carbamate
CID 87212843
[3-cyano-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate
CID 87212463
[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate
CID 66943230
[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
CID 66942563
[3-cyano-2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 87212491
[3-cyano-2-[3-(furan-3-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-methylpyrazol-3-yl)methyl]carbamate
CID 66944083
[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
CID 66942139
[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,3-thiazol-2-ylmethyl)carbamate
CID 66943854
[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-2-ylmethyl)carbamate
CID 66944316

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-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-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate (CID 66944438) is [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-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-thiophen-3-ylprop-2-enoylamino)-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-thiophen-3-ylprop-2-enoylamino)-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)C=Cc3ccsc3)c2C#N)C1.
What is the InChIKey of [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate?
The InChIKey is AAORGNMLLORFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S2/c1-15-18(12-29(2)28-15)11-26-24(31)32-13-17-3-5-19-20(10-25)23(34-21(19)9-17)27-22(30)6-4-16-7-8-33-14-16/h4,6-8,12,14,17H,3,5,9,11,13H2,1-2H3,(H,26,31)(H,27,30).
What are the key properties of [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate?
[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate has a molecular weight of 495.63 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 66944438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).