propan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H22N2O3S2 — CID 3676970

IUPACpropan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1ccc(C=C(C#N)C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)s1
InChIInChI=1S/C21H22N2O3S2/c1-12(2)26-21(25)18-16-6-4-5-7-17(16)28-20(18)23-19(24)14(11-22)10-15-9-8-13(3)27-15/h8-10,12H,4-7H2,1-3H3,(H,23,24)
InChIKeyBWTNKNWCYNXCOC-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.11
Rot. Bonds5

About propan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3676970) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is propan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3676970
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Namepropan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1ccc(C=C(C#N)C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)s1
InChIInChI=1S/C21H22N2O3S2/c1-12(2)26-21(25)18-16-6-4-5-7-17(16)28-20(18)23-19(24)14(11-22)10-15-9-8-13(3)27-15/h8-10,12H,4-7H2,1-3H3,(H,23,24)
InChIKeyBWTNKNWCYNXCOC-UHFFFAOYSA-N
XLogP5.11
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.11
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 propan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5450774
methyl 2-[(2-cyano-3-pyridin-4-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53457567
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
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-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1154440
ethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6154206
ethyl 2-[[(E)-3-(3-bromo-4-methylphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382116
ethyl 2-[[(Z)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2130439
ethyl 2-[[2-cyano-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4256629
propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3455431
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-[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382240

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of 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) is propan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is Cc1ccc(C=C(C#N)C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)s1.
What is the InChIKey of propan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BWTNKNWCYNXCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-12(2)26-21(25)18-16-6-4-5-7-17(16)28-20(18)23-19(24)14(11-22)10-15-9-8-13(3)27-15/h8-10,12H,4-7H2,1-3H3,(H,23,24).
What are the key properties of propan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-cyano-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3676970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).