5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide

C23H22N2O3S — CID 1192055

IUPAC5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
SMILESCOc1ccc(C=CC(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1
InChIInChI=1S/C23H22N2O3S/c1-15-19(14-17-6-4-3-5-7-17)29-23(21(15)22(24)27)25-20(26)13-10-16-8-11-18(28-2)12-9-16/h3-13H,14H2,1-2H3,(H2,24,27)(H,25,26)
InChIKeyQXHWZXISQQNHLI-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.41
Rot. Bonds7

About 5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide

5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide (PubChem CID 1192055) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
PubChem CID1192055
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
SMILESCOc1ccc(C=CC(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1
InChIInChI=1S/C23H22N2O3S/c1-15-19(14-17-6-4-3-5-7-17)29-23(21(15)22(24)27)25-20(26)13-10-16-8-11-18(28-2)12-9-16/h3-13H,14H2,1-2H3,(H2,24,27)(H,25,26)
InChIKeyQXHWZXISQQNHLI-UHFFFAOYSA-N
XLogP4.41
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1303900
4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 687585
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 898942
5-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxamide
CID 1010410
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 4506502
5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide
CID 1178231
5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1276315
methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate
CID 44918669
5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid
CID 22300103
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4509123
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1219786
4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
CID 4082486

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide?
The IUPAC name of 5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide (CID 1192055) is 5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide?
The canonical SMILES for 5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide is COc1ccc(C=CC(=O)Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1.
What is the InChIKey of 5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide?
The InChIKey is QXHWZXISQQNHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-15-19(14-17-6-4-3-5-7-17)29-23(21(15)22(24)27)25-20(26)13-10-16-8-11-18(28-2)12-9-16/h3-13H,14H2,1-2H3,(H2,24,27)(H,25,26).
What are the key properties of 5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide?
5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 1192055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).