methyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H16N2O3S2 — CID 5450774

IUPACmethyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cccs2)sc2c1CCCC2
InChIInChI=1S/C18H16N2O3S2/c1-23-18(22)15-13-6-2-3-7-14(13)25-17(15)20-16(21)11(10-19)9-12-5-4-8-24-12/h4-5,8-9H,2-3,6-7H2,1H3,(H,20,21)/b11-9+
InChIKeyOXOMXTXWZBVSRG-PKNBQFBNSA-N
MW372.47 g/mol
LogP4.02
Rot. Bonds4

About methyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5450774) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is methyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5450774
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Namemethyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cccs2)sc2c1CCCC2
InChIInChI=1S/C18H16N2O3S2/c1-23-18(22)15-13-6-2-3-7-14(13)25-17(15)20-16(21)11(10-19)9-12-5-4-8-24-12/h4-5,8-9H,2-3,6-7H2,1H3,(H,20,21)/b11-9+
InChIKeyOXOMXTXWZBVSRG-PKNBQFBNSA-N
XLogP4.02
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2-cyano-3-pyridin-4-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53457567
methyl 2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4520260
methyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6129198
methyl 2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18864134
propan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3676970
ethyl 2-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1154440
methyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645969
methyl 2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 968740
ethyl 2-[[(E)-2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6213884
ethyl 2-[[(E)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6249413
ethyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1182548
methyl 2-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11947566

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5450774) is methyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C(C#N)=C/c2cccs2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OXOMXTXWZBVSRG-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-23-18(22)15-13-6-2-3-7-14(13)25-17(15)20-16(21)11(10-19)9-12-5-4-8-24-12/h4-5,8-9H,2-3,6-7H2,1H3,(H,20,21)/b11-9+.
What are the key properties of methyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5450774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).