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

C19H17N3O3S2 — CID 118158654

IUPAC2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESCc1csc(-c2c(NC(=O)c3ncccc3C(=O)O)sc3c2CCCC3)n1
InChIInChI=1S/C19H17N3O3S2/c1-10-9-26-17(21-10)14-11-5-2-3-7-13(11)27-18(14)22-16(23)15-12(19(24)25)6-4-8-20-15/h4,6,8-9H,2-3,5,7H2,1H3,(H,22,23)(H,24,25)
InChIKeyPOGCJRGBDUTSHU-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.40
Rot. Bonds4

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

2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 118158654) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID118158654
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESCc1csc(-c2c(NC(=O)c3ncccc3C(=O)O)sc3c2CCCC3)n1
InChIInChI=1S/C19H17N3O3S2/c1-10-9-26-17(21-10)14-11-5-2-3-7-13(11)27-18(14)22-16(23)15-12(19(24)25)6-4-8-20-15/h4,6,8-9H,2-3,5,7H2,1H3,(H,22,23)(H,24,25)
InChIKeyPOGCJRGBDUTSHU-UHFFFAOYSA-N
XLogP4.40
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylthiophene-3-carboxylic acid
CID 72945365
2-[[1-(1,3-Thiazol-4-ylmethyl)indole-3-carbonyl]amino]benzoic acid
CID 172688327
2-[6,6-Difluoro-3-(4-methyl-thiazol-2-yl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl]-nicotinic acid
CID 118158775
2-[2-[3-[(E)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]pyridine-3-carboxylic acid
CID 44355319
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-({1-[3-(Methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid
CID 2938096
4-[[4-Methyl-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 146501182
2-[1-(3-Cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))-2,5-dioxoazolidin-3-yl thio]pyridine-3-carboxylic acid
CID 4290681
2-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 164641082
2-[(3-Fluorobenzoyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
CID 46184846
6-[[[3-(4-fluorophenyl)-5-thiophen-2-yl-1H-pyrrole-2-carbonyl]amino]methyl]pyridine-3-carboxylic acid
CID 67079375

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid (CID 118158654) is 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid is Cc1csc(-c2c(NC(=O)c3ncccc3C(=O)O)sc3c2CCCC3)n1.
What is the InChIKey of 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is POGCJRGBDUTSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-10-9-26-17(21-10)14-11-5-2-3-7-13(11)27-18(14)22-16(23)15-12(19(24)25)6-4-8-20-15/h4,6,8-9H,2-3,5,7H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 399.50 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118158654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).