4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid

C15H15N3O4S — CID 123897841

IUPAC4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCc1noc(-c2c(NC(=O)C=CC(=O)O)sc3c2CCCC3)n1
InChIInChI=1S/C15H15N3O4S/c1-8-16-14(22-18-8)13-9-4-2-3-5-10(9)23-15(13)17-11(19)6-7-12(20)21/h6-7H,2-5H2,1H3,(H,17,19)(H,20,21)
InChIKeyQBRRDEBMEWPYFX-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.56
Rot. Bonds4

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

4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 123897841) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID123897841
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCc1noc(-c2c(NC(=O)C=CC(=O)O)sc3c2CCCC3)n1
InChIInChI=1S/C15H15N3O4S/c1-8-16-14(22-18-8)13-9-4-2-3-5-10(9)23-15(13)17-11(19)6-7-12(20)21/h6-7H,2-5H2,1H3,(H,17,19)(H,20,21)
InChIKeyQBRRDEBMEWPYFX-UHFFFAOYSA-N
XLogP2.56
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexanecarboxamide
CID 121281580
6-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 118158513
(E)-4-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 6151268
4-bromo-N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 39868451
(E)-4-oxo-4-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]but-2-enoic acid
CID 903698
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea
CID 126577287
2-[[4,4-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,6-dihydrocyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
CID 72734725
1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 118158611
N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281268
[3-[[6,6-difluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate
CID 121281318
carbonic acid;N-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentene-1-carboxamide
CID 121281408
[4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate
CID 121281748

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid (CID 123897841) is 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid is Cc1noc(-c2c(NC(=O)C=CC(=O)O)sc3c2CCCC3)n1.
What is the InChIKey of 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is QBRRDEBMEWPYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-8-16-14(22-18-8)13-9-4-2-3-5-10(9)23-15(13)17-11(19)6-7-12(20)21/h6-7H,2-5H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid?
4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 333.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 123897841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).