4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide

C19H22N2O2S — CID 3541829

IUPAC4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide
SMILESCc1sc(NC(=O)C=Cc2ccc(C(C)C)cc2)c(C(N)=O)c1C
InChIInChI=1S/C19H22N2O2S/c1-11(2)15-8-5-14(6-9-15)7-10-16(22)21-19-17(18(20)23)12(3)13(4)24-19/h5-11H,1-4H3,(H2,20,23)(H,21,22)
InChIKeyYFTMKHASVRAHIW-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.24
Rot. Bonds5

About 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide

4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide (PubChem CID 3541829) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide
PubChem CID3541829
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide
SMILESCc1sc(NC(=O)C=Cc2ccc(C(C)C)cc2)c(C(N)=O)c1C
InChIInChI=1S/C19H22N2O2S/c1-11(2)15-8-5-14(6-9-15)7-10-16(22)21-19-17(18(20)23)12(3)13(4)24-19/h5-11H,1-4H3,(H2,20,23)(H,21,22)
InChIKeyYFTMKHASVRAHIW-UHFFFAOYSA-N
XLogP4.24
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1001361
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 898942
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 1292532
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 6159506
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 17195694
dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 4295412
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
(E)-4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 922259
6-ethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4182990
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5128113
4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobut-2-enoate
CID 4746491
2-O-benzyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate
CID 28693893

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide?
The IUPAC name of 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide (CID 3541829) is 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide.
What is the SMILES notation for 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide?
The canonical SMILES for 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide is Cc1sc(NC(=O)C=Cc2ccc(C(C)C)cc2)c(C(N)=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide?
The InChIKey is YFTMKHASVRAHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-11(2)15-8-5-14(6-9-15)7-10-16(22)21-19-17(18(20)23)12(3)13(4)24-19/h5-11H,1-4H3,(H2,20,23)(H,21,22).
What are the key properties of 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide?
4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide has a molecular weight of 342.46 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide is sourced from PubChem (CID 3541829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).