2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid

C19H15F2N3O3S2 — CID 118158775

IUPAC2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESCc1csc(-c2c(NC(=O)c3ncccc3C(=O)O)sc3c2CCC(F)(F)C3)n1
InChIInChI=1S/C19H15F2N3O3S2/c1-9-8-28-16(23-9)13-10-4-5-19(20,21)7-12(10)29-17(13)24-15(25)14-11(18(26)27)3-2-6-22-14/h2-3,6,8H,4-5,7H2,1H3,(H,24,25)(H,26,27)
InChIKeyAGFCKYJSVSXCAD-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.65
Rot. Bonds4

About 2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid

2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 118158775) has the molecular formula C19H15F2N3O3S2 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID118158775
Molecular FormulaC19H15F2N3O3S2
Molecular Weight435.48 g/mol
Exact Mass435.05
IUPAC Name2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESCc1csc(-c2c(NC(=O)c3ncccc3C(=O)O)sc3c2CCC(F)(F)C3)n1
InChIInChI=1S/C19H15F2N3O3S2/c1-9-8-28-16(23-9)13-10-4-5-19(20,21)7-12(10)29-17(13)24-15(25)14-11(18(26)27)3-2-6-22-14/h2-3,6,8H,4-5,7H2,1H3,(H,24,25)(H,26,27)
InChIKeyAGFCKYJSVSXCAD-UHFFFAOYSA-N
XLogP4.65
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-[6,6-Difluoro-3-(3-trifluoromethyl-[1,2,4]oxadiazol-5-yl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl]-nicotinic acid
CID 118158564
US9604977, Example 242
CID 118158620
US9604977, Example 234
CID 118158654
2-({Methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amino}methyl)nicotinic acid
CID 50968195
2-[(Methyl{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}amino)methyl]nicotinic acid
CID 50975204
2-[(3-Fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
CID 46184846
4-(2-Fluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380315
4-(2,3-Difluoro-4-methylphenyl)-2-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380316
5-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid
CID 58644103
4-(2,3-Difluoro-4-methylphenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid
CID 59535960
4-(2,3-Difluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 59535996
2-[4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyridine-3-carboxylic acid
CID 67310068

Frequently Asked Questions

What is the IUPAC name of 2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid (CID 118158775) is 2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid is Cc1csc(-c2c(NC(=O)c3ncccc3C(=O)O)sc3c2CCC(F)(F)C3)n1.
What is the InChIKey of 2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is AGFCKYJSVSXCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O3S2/c1-9-8-28-16(23-9)13-10-4-5-19(20,21)7-12(10)29-17(13)24-15(25)14-11(18(26)27)3-2-6-22-14/h2-3,6,8H,4-5,7H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 435.48 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118158775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).