5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid

C19H21NO3S — CID 68769318

IUPAC5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid
SMILESCC1(C)C(C(=O)Nc2sc(-c3ccccc3)cc2C(=O)O)C1(C)C
InChIInChI=1S/C19H21NO3S/c1-18(2)14(19(18,3)4)15(21)20-16-12(17(22)23)10-13(24-16)11-8-6-5-7-9-11/h5-10,14H,1-4H3,(H,20,21)(H,22,23)
InChIKeyZRJQFMAQRVETRN-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.73
Rot. Bonds4

About 5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid

5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 68769318) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid
PubChem CID68769318
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid
SMILESCC1(C)C(C(=O)Nc2sc(-c3ccccc3)cc2C(=O)O)C1(C)C
InChIInChI=1S/C19H21NO3S/c1-18(2)14(19(18,3)4)15(21)20-16-12(17(22)23)10-13(24-16)11-8-6-5-7-9-11/h5-10,14H,1-4H3,(H,20,21)(H,22,23)
InChIKeyZRJQFMAQRVETRN-UHFFFAOYSA-N
XLogP4.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_G(2)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid
CID 28860572
2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carboxylic acid
CID 57423489
2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid
CID 66475692
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
CID 28860630
2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
CID 28860626
2-[[2-(2-methoxyphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
CID 28860628
2-(carbamoylamino)-5-pyridin-4-ylthiophene-3-carboxylic acid
CID 69486387
5-naphthalen-2-yl-2-(oxaloamino)thiophene-3-carboxylic acid
CID 57000305
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
5-methyl-2-[(1-phenylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid
CID 63615979
(2R)-N-(3-carbamoyl-5-phenylthiophen-2-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27452148
2-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-3-carboxamide
CID 16857911

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid (CID 68769318) is 5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid is CC1(C)C(C(=O)Nc2sc(-c3ccccc3)cc2C(=O)O)C1(C)C.
What is the InChIKey of 5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is ZRJQFMAQRVETRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-18(2)14(19(18,3)4)15(21)20-16-12(17(22)23)10-13(24-16)11-8-6-5-7-9-11/h5-10,14H,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid?
5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 343.45 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 68769318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).