N-[3-(dihydroxymethyl)-4-(4-methylphenyl)thiophen-2-yl]-6-fluoropyridine-2-carboxamide

C18H15FN2O3S — CID 91325903

IUPACN-[3-(dihydroxymethyl)-4-(4-methylphenyl)thiophen-2-yl]-6-fluoropyridine-2-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3cccc(F)n3)c2C(O)O)cc1
InChIInChI=1S/C18H15FN2O3S/c1-10-5-7-11(8-6-10)12-9-25-17(15(12)18(23)24)21-16(22)13-3-2-4-14(19)20-13/h2-9,18,23-24H,1H3,(H,21,22)
InChIKeyGONSLHMODOBTPA-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.49
Rot. Bonds4

About N-[3-(dihydroxymethyl)-4-(4-methylphenyl)thiophen-2-yl]-6-fluoropyridine-2-carboxamide

N-[3-(dihydroxymethyl)-4-(4-methylphenyl)thiophen-2-yl]-6-fluoropyridine-2-carboxamide (PubChem CID 91325903) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is N-[3-(dihydroxymethyl)-4-(4-methylphenyl)thiophen-2-yl]-6-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dihydroxymethyl)-4-(4-methylphenyl)thiophen-2-yl]-6-fluoropyridine-2-carboxamide
PubChem CID91325903
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC NameN-[3-(dihydroxymethyl)-4-(4-methylphenyl)thiophen-2-yl]-6-fluoropyridine-2-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3cccc(F)n3)c2C(O)O)cc1
InChIInChI=1S/C18H15FN2O3S/c1-10-5-7-11(8-6-10)12-9-25-17(15(12)18(23)24)21-16(22)13-3-2-4-14(19)20-13/h2-9,18,23-24H,1H3,(H,21,22)
InChIKeyGONSLHMODOBTPA-UHFFFAOYSA-N
XLogP3.49
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(4-Bromophenyl)-2-[(6-fluoropyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58295525
4-(4-bromophenyl)-2-[[3-fluoro-6-[(2Z,4Z)-hexa-2,4-dien-2-yl]pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 88227450
6-[[[3-Carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]methyl]pyridine-2-carboxamide
CID 91321543
4-(4-Bromophenyl)-2-[[6-(fluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 141266571
5-Phenyl-2-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 178596784
5-Phenyl-3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]thiophene-2-carboxylic acid
CID 178596830
Ethyl 5-phenyl-2-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]thiophene-3-carboxylate
CID 178596852
Methyl 4-(4-fluorophenyl)-2-[[6-[[4-(4-fluorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]thiophene-3-carboxylate
CID 4690006
Ethyl 4-(4-fluorophenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 19224296
Ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 19224457
2-[(6-Fluoropyridine-2-carbonyl)amino]-5-methylthiophene-3-carboxylic acid
CID 113323266
2-[(6-Fluoropyridine-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 115496297

Frequently Asked Questions

What is the IUPAC name of N-[3-(dihydroxymethyl)-4-(4-methylphenyl)thiophen-2-yl]-6-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-(dihydroxymethyl)-4-(4-methylphenyl)thiophen-2-yl]-6-fluoropyridine-2-carboxamide (CID 91325903) is N-[3-(dihydroxymethyl)-4-(4-methylphenyl)thiophen-2-yl]-6-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-(dihydroxymethyl)-4-(4-methylphenyl)thiophen-2-yl]-6-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-(dihydroxymethyl)-4-(4-methylphenyl)thiophen-2-yl]-6-fluoropyridine-2-carboxamide is Cc1ccc(-c2csc(NC(=O)c3cccc(F)n3)c2C(O)O)cc1.
What is the InChIKey of N-[3-(dihydroxymethyl)-4-(4-methylphenyl)thiophen-2-yl]-6-fluoropyridine-2-carboxamide?
The InChIKey is GONSLHMODOBTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3S/c1-10-5-7-11(8-6-10)12-9-25-17(15(12)18(23)24)21-16(22)13-3-2-4-14(19)20-13/h2-9,18,23-24H,1H3,(H,21,22).
What are the key properties of N-[3-(dihydroxymethyl)-4-(4-methylphenyl)thiophen-2-yl]-6-fluoropyridine-2-carboxamide?
N-[3-(dihydroxymethyl)-4-(4-methylphenyl)thiophen-2-yl]-6-fluoropyridine-2-carboxamide has a molecular weight of 358.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dihydroxymethyl)-4-(4-methylphenyl)thiophen-2-yl]-6-fluoropyridine-2-carboxamide is sourced from PubChem (CID 91325903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).