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

C18H21NO3S — CID 176531551

IUPACbutyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESCCCCOC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=C=O
InChIInChI=1S/C18H21NO3S/c1-4-5-8-22-18(21)16-14(10-20)11-23-17(16)19-15-7-6-12(2)13(3)9-15/h6-7,9,19H,4-5,8,11H2,1-3H3
InChIKeyJHUAWRWTCNZUJZ-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.78
Rot. Bonds6

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

butyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate (PubChem CID 176531551) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is butyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
PubChem CID176531551
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Namebutyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESCCCCOC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=C=O
InChIInChI=1S/C18H21NO3S/c1-4-5-8-22-18(21)16-14(10-20)11-23-17(16)19-15-7-6-12(2)13(3)9-15/h6-7,9,19H,4-5,8,11H2,1-3H3
InChIKeyJHUAWRWTCNZUJZ-UHFFFAOYSA-N
XLogP3.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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
5-(3,4-Dimethylanilino)-4-[hydroxy(propoxy)methyl]thiophen-3-one
CID 86576603
4-[Butoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576604
4-[Cyclopropylmethoxy(hydroxy)methyl]-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576605
3-tert-Butylsulfanyl-3-(4-ethyl-phenylamino)-2-trifluoromethyl-acrylic acid methyl ester
CID 5377894
3-tert-Butylsulfanyl-3-(4-ethyl-phenylamino)-2-trifluoromethyl-acrylic acid ethyl ester
CID 5378272
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
ethyl (E)-2-cyano-3-(3-methylanilino)-3-methylsulfanylprop-2-enoate
CID 134894142
Methyl 3-tert-butylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
CID 623297

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
The IUPAC name of butyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate (CID 176531551) is butyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate.
What is the SMILES notation for butyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
The canonical SMILES for butyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate is CCCCOC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=C=O.
What is the InChIKey of butyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
The InChIKey is JHUAWRWTCNZUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-4-5-8-22-18(21)16-14(10-20)11-23-17(16)19-15-7-6-12(2)13(3)9-15/h6-7,9,19H,4-5,8,11H2,1-3H3.
What are the key properties of butyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
butyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3,4-dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxylate is sourced from PubChem (CID 176531551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).