3-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C19H23N3O2S2 — CID 4875565

IUPAC3-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESC=CCn1c(SC2CCOC2=O)nnc1-c1cc2c(s1)CCC(CC)C2
InChIInChI=1S/C19H23N3O2S2/c1-3-8-22-17(20-21-19(22)26-15-7-9-24-18(15)23)16-11-13-10-12(4-2)5-6-14(13)25-16/h3,11-12,15H,1,4-10H2,2H3
InChIKeyKPLJRAWCNXJELZ-UHFFFAOYSA-N
MW389.55 g/mol
LogP4.12
Rot. Bonds6

About 3-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

3-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 4875565) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 3-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID4875565
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC Name3-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESC=CCn1c(SC2CCOC2=O)nnc1-c1cc2c(s1)CCC(CC)C2
InChIInChI=1S/C19H23N3O2S2/c1-3-8-22-17(20-21-19(22)26-15-7-9-24-18(15)23)16-11-13-10-12(4-2)5-6-14(13)25-16/h3,11-12,15H,1,4-10H2,2H3
InChIKeyKPLJRAWCNXJELZ-UHFFFAOYSA-N
XLogP4.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one with MolForge

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Related Compounds

2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 42899949
N-carbamoyl-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2500927
N-carbamoyl-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2500929
(2S)-N-carbamoyl-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41288586
(2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8957685
4-[2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 42983912
2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2544566
5-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 46672595
4-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 112777557
5,6-dimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 784108
2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7793222
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4794374

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of 3-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 4875565) is 3-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is C=CCn1c(SC2CCOC2=O)nnc1-c1cc2c(s1)CCC(CC)C2.
What is the InChIKey of 3-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is KPLJRAWCNXJELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-3-8-22-17(20-21-19(22)26-15-7-9-24-18(15)23)16-11-13-10-12(4-2)5-6-14(13)25-16/h3,11-12,15H,1,4-10H2,2H3.
What are the key properties of 3-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
3-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 389.55 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 4875565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).