2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid

C18H13BrN2O3S — CID 58191184

IUPAC2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)cn1
InChIInChI=1S/C18H13BrN2O3S/c1-10-2-3-12(8-20-10)17(22)21-14-9-25-16(15(14)18(23)24)11-4-6-13(19)7-5-11/h2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyYAXDNFZLTVBXNR-UHFFFAOYSA-N
MW417.28 g/mol
LogP4.83
Rot. Bonds4

About 2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid

2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 58191184) has the molecular formula C18H13BrN2O3S and a molecular weight of 417.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID58191184
Molecular FormulaC18H13BrN2O3S
Molecular Weight417.28 g/mol
Exact Mass415.98
IUPAC Name2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)cn1
InChIInChI=1S/C18H13BrN2O3S/c1-10-2-3-12(8-20-10)17(22)21-14-9-25-16(15(14)18(23)24)11-4-6-13(19)7-5-11/h2-9H,1H3,(H,21,22)(H,23,24)
InChIKeyYAXDNFZLTVBXNR-UHFFFAOYSA-N
XLogP4.83
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-4-[[4-(dimethylamino)benzoyl]amino]thiophene-3-carboxylic acid
CID 58191570
2-(4-bromophenyl)-4-[[4-(1,1-difluoroethyl)benzoyl]amino]thiophene-3-carboxylic acid
CID 58191425
2-(4-bromophenyl)-4-(2,3-dihydro-1,2,3-benzothiadiazole-5-carbonylamino)thiophene-3-carboxylic acid
CID 123854717
4-(1-benzothiophene-5-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
CID 58191562
2-(4-chlorophenyl)-4-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 58191544
5-bromo-2-[(6-methylpyridine-3-carbonyl)amino]benzoic acid
CID 62050351
4-[(4-bromobenzoyl)amino]-2-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 67052311
3-[(6-methylpyridine-3-carbonyl)amino]thiophene-2-carboxylic acid
CID 16782205
4-(1,3-benzothiazole-2-carbonylamino)-2-(4-bromophenyl)thiophene-3-carboxylic acid
CID 58191217
2-(4-chlorophenyl)-4-[(4-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 67052256
2-(6-chloro-3-pyridinyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 58191464
4-[(4-fluorobenzoyl)amino]-2-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 67052333

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid (CID 58191184) is 2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccc(C(=O)Nc2csc(-c3ccc(Br)cc3)c2C(=O)O)cn1.
What is the InChIKey of 2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is YAXDNFZLTVBXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3S/c1-10-2-3-12(8-20-10)17(22)21-14-9-25-16(15(14)18(23)24)11-4-6-13(19)7-5-11/h2-9H,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid?
2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 417.28 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(6-methylpyridine-3-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).