methyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C19H18ClFN2O4S — CID 1294571

IUPACmethyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C=Cc2c(F)cccc2Cl)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H18ClFN2O4S/c1-10-15(19(26)27-4)17(28-16(10)18(25)23(2)3)22-14(24)9-8-11-12(20)6-5-7-13(11)21/h5-9H,1-4H3,(H,22,24)
InChIKeyZNLVNNALZJBGQH-UHFFFAOYSA-N
MW424.88 g/mol
LogP3.99
Rot. Bonds5

About methyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 1294571) has the molecular formula C19H18ClFN2O4S and a molecular weight of 424.88 g/mol. Its IUPAC name is methyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID1294571
Molecular FormulaC19H18ClFN2O4S
Molecular Weight424.88 g/mol
Exact Mass424.07
IUPAC Namemethyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C=Cc2c(F)cccc2Cl)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C19H18ClFN2O4S/c1-10-15(19(26)27-4)17(28-16(10)18(25)23(2)3)22-14(24)9-8-11-12(20)6-5-7-13(11)21/h5-9H,1-4H3,(H,22,24)
InChIKeyZNLVNNALZJBGQH-UHFFFAOYSA-N
XLogP3.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6279247
methyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6305125
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1001257
ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6269187
methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4205086
ethyl 5-(dimethylcarbamoyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6186022
methyl 2-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
methyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 17285268
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 84560424
methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate
CID 24659361
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6111834
butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6258611

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 1294571) is methyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)C=Cc2c(F)cccc2Cl)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is ZNLVNNALZJBGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O4S/c1-10-15(19(26)27-4)17(28-16(10)18(25)23(2)3)22-14(24)9-8-11-12(20)6-5-7-13(11)21/h5-9H,1-4H3,(H,22,24).
What are the key properties of methyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 424.88 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1294571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).