4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid

C21H19NO3S2 — CID 1036593

IUPAC4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid
SMILESCC(C)c1ccc(-c2csc(NC(=O)C=Cc3cccs3)c2C(=O)O)cc1
InChIInChI=1S/C21H19NO3S2/c1-13(2)14-5-7-15(8-6-14)17-12-27-20(19(17)21(24)25)22-18(23)10-9-16-4-3-11-26-16/h3-13H,1-2H3,(H,22,23)(H,24,25)
InChIKeyNUBTZHGLDVEDHX-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.95
Rot. Bonds6

About 4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid

4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid (PubChem CID 1036593) has the molecular formula C21H19NO3S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid
PubChem CID1036593
Molecular FormulaC21H19NO3S2
Molecular Weight397.52 g/mol
Exact Mass397.08
IUPAC Name4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid
SMILESCC(C)c1ccc(-c2csc(NC(=O)C=Cc3cccs3)c2C(=O)O)cc1
InChIInChI=1S/C21H19NO3S2/c1-13(2)14-5-7-15(8-6-14)17-12-27-20(19(17)21(24)25)22-18(23)10-9-16-4-3-11-26-16/h3-13H,1-2H3,(H,22,23)(H,24,25)
InChIKeyNUBTZHGLDVEDHX-UHFFFAOYSA-N
XLogP5.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate
CID 3523738
2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid
CID 28859964
4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 28859808
4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 59536060
ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4170603
ethyl 4-(4-ethylphenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132350
ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693397
(E)-N-(2-propan-2-ylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 874188
ethyl 2-[[(E)-3-[4-(methoxymethoxy)phenyl]prop-2-enoyl]amino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 110503441
(6R)-6-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 705896
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 844260

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid (CID 1036593) is 4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid is CC(C)c1ccc(-c2csc(NC(=O)C=Cc3cccs3)c2C(=O)O)cc1.
What is the InChIKey of 4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid?
The InChIKey is NUBTZHGLDVEDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S2/c1-13(2)14-5-7-15(8-6-14)17-12-27-20(19(17)21(24)25)22-18(23)10-9-16-4-3-11-26-16/h3-13H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid?
4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid has a molecular weight of 397.52 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylphenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 1036593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).