methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C19H18N2O4S — CID 1187354

IUPACmethyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(OC)cc2)sc(C)c1C
InChIInChI=1S/C19H18N2O4S/c1-11-12(2)26-18(16(11)19(23)25-4)21-17(22)14(10-20)9-13-5-7-15(24-3)8-6-13/h5-9H,1-4H3,(H,21,22)/b14-9+
InChIKeySZRLRDJVFBAREC-NTEUORMPSA-N
MW370.43 g/mol
LogP3.71
Rot. Bonds5

About methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1187354) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID1187354
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Namemethyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(OC)cc2)sc(C)c1C
InChIInChI=1S/C19H18N2O4S/c1-11-12(2)26-18(16(11)19(23)25-4)21-17(22)14(10-20)9-13-5-7-15(24-3)8-6-13/h5-9H,1-4H3,(H,21,22)/b14-9+
InChIKeySZRLRDJVFBAREC-NTEUORMPSA-N
XLogP3.71
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.71
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-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382461
methyl 2-[[(E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2238948
methyl 2-[[2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4035471
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-(4-methoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1182548
ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4010841
methyl 2-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19199823
ethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 18864183
ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4025856
ethyl 2-[[2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4286850
ethyl 2-[[(E)-2-cyano-3-(3-iodophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382498
methyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19227381

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 1187354) is methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(OC)cc2)sc(C)c1C.
What is the InChIKey of methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is SZRLRDJVFBAREC-NTEUORMPSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-11-12(2)26-18(16(11)19(23)25-4)21-17(22)14(10-20)9-13-5-7-15(24-3)8-6-13/h5-9H,1-4H3,(H,21,22)/b14-9+.
What are the key properties of methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 3.71, 5 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-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1187354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).