2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid

C19H17N3O4S — CID 72734565

IUPAC2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
SMILESCc1noc(-c2c(NC(=O)c3ccccc3C(=O)O)sc3c2CCCC3)n1
InChIInChI=1S/C19H17N3O4S/c1-10-20-17(26-22-10)15-13-8-4-5-9-14(13)27-18(15)21-16(23)11-6-2-3-7-12(11)19(24)25/h2-3,6-7H,4-5,8-9H2,1H3,(H,21,23)(H,24,25)
InChIKeyJMMHIFSFMKTXLA-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.94
Rot. Bonds4

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

2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid (PubChem CID 72734565) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
PubChem CID72734565
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
SMILESCc1noc(-c2c(NC(=O)c3ccccc3C(=O)O)sc3c2CCCC3)n1
InChIInChI=1S/C19H17N3O4S/c1-10-20-17(26-22-10)15-13-8-4-5-9-14(13)27-18(15)21-16(23)11-6-2-3-7-12(11)19(24)25/h2-3,6-7H,4-5,8-9H2,1H3,(H,21,23)(H,24,25)
InChIKeyJMMHIFSFMKTXLA-UHFFFAOYSA-N
XLogP3.94
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid (CID 72734565) is 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid is Cc1noc(-c2c(NC(=O)c3ccccc3C(=O)O)sc3c2CCCC3)n1.
What is the InChIKey of 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid?
The InChIKey is JMMHIFSFMKTXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-10-20-17(26-22-10)15-13-8-4-5-9-14(13)27-18(15)21-16(23)11-6-2-3-7-12(11)19(24)25/h2-3,6-7H,4-5,8-9H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid?
2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid has a molecular weight of 383.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 72734565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).