methyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate

C15H15NO3S — CID 176531550

IUPACmethyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=C=O
InChIInChI=1S/C15H15NO3S/c1-9-4-5-12(6-10(9)2)16-14-13(15(18)19-3)11(7-17)8-20-14/h4-6,16H,8H2,1-3H3
InChIKeyKARIEWWYUNXJPD-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.60
Rot. Bonds3

About methyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate

methyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate (PubChem CID 176531550) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is methyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
PubChem CID176531550
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Namemethyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=C=O
InChIInChI=1S/C15H15NO3S/c1-9-4-5-12(6-10(9)2)16-14-13(15(18)19-3)11(7-17)8-20-14/h4-6,16H,8H2,1-3H3
InChIKeyKARIEWWYUNXJPD-UHFFFAOYSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate
CID 54585624
5-(3,4-Dimethylanilino)thiophen-3-one
CID 72711038
methyl (2Z)-3-(benzylsulfanyl)-3-[(4-methylphenyl)amino]-2-(trifluoromethyl)prop-2-enoate
CID 6515606
methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
CID 134920770
4-Aminooxy-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576606
3-tert-Butylsulfanyl-3-(4-ethyl-phenylamino)-2-trifluoromethyl-acrylic acid methyl ester
CID 5377894
Ethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate
CID 176522039
Ethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531545
2-(3-Fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylic acid
CID 176535150
Methyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
CID 623297
methyl (E)-3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate
CID 1880067
Methyl 3-benzylsulfanyl-3-(4-methylanilino)-2-(trifluoromethyl)prop-2-enoate
CID 3585805

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
The IUPAC name of methyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate (CID 176531550) is methyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate is COC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=C=O.
What is the InChIKey of methyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
The InChIKey is KARIEWWYUNXJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-9-4-5-12(6-10(9)2)16-14-13(15(18)19-3)11(7-17)8-20-14/h4-6,16H,8H2,1-3H3.
What are the key properties of methyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
methyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate is sourced from PubChem (CID 176531550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).