3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate

C16H17ClNOS- — CID 7013696

IUPAC3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate
SMILESCCOc1ccc2nc(C)c(C/C=C(\C)Cl)c([S-])c2c1
InChIInChI=1S/C16H18ClNOS/c1-4-19-12-6-8-15-14(9-12)16(20)13(11(3)18-15)7-5-10(2)17/h5-6,8-9H,4,7H2,1-3H3,(H,18,20)/p-1/b10-5+
InChIKeyDRLNLQHDPOBLOI-BJMVGYQFSA-M
MW306.84 g/mol
LogP4.53
Rot. Bonds4

About 3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate

3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate (PubChem CID 7013696) has the molecular formula C16H17ClNOS- and a molecular weight of 306.84 g/mol. Its IUPAC name is 3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate.

Molecular Properties

Compound Name3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate
PubChem CID7013696
Molecular FormulaC16H17ClNOS-
Molecular Weight306.84 g/mol
Exact Mass306.07
IUPAC Name3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate
SMILESCCOc1ccc2nc(C)c(C/C=C(\C)Cl)c([S-])c2c1
InChIInChI=1S/C16H18ClNOS/c1-4-19-12-6-8-15-14(9-12)16(20)13(11(3)18-15)7-5-10(2)17/h5-6,8-9H,4,7H2,1-3H3,(H,18,20)/p-1/b10-5+
InChIKeyDRLNLQHDPOBLOI-BJMVGYQFSA-M
XLogP4.53
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate
CID 826095
6-ethoxy-3-ethyl-2-methyl-N-propylquinolin-4-amine
CID 63480039
3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione
CID 760663
3-ethyl-2,6-dimethylquinoline-4-thiolate
CID 7362104
2-chloro-6-ethoxy-3-methylquinoxaline
CID 133062262
6-ethoxy-N-ethyl-2,3-dimethylquinolin-4-amine
CID 62202534
6-ethoxy-2-methylquinoline-3-carboxylic acid
CID 17039997
6-ethoxy-4-methylquinoline-2-carboxylic acid
CID 82574771
3-ethyl-2-methyl-6-propoxyquinolin-4-amine
CID 62329382
6-chloro-2-ethoxyacridin-9-amine
CID 71700026
4-chloro-6-ethoxy-3-methyl-2-phenylquinoline
CID 104845970
6-ethoxy-3-methyl-2-(trifluoromethyl)quinolin-4-amine
CID 63743905

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate?
The IUPAC name of 3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate (CID 7013696) is 3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate.
What is the SMILES notation for 3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate?
The canonical SMILES for 3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate is CCOc1ccc2nc(C)c(C/C=C(\C)Cl)c([S-])c2c1.
What is the InChIKey of 3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate?
The InChIKey is DRLNLQHDPOBLOI-BJMVGYQFSA-M. The full InChI is InChI=1S/C16H18ClNOS/c1-4-19-12-6-8-15-14(9-12)16(20)13(11(3)18-15)7-5-10(2)17/h5-6,8-9H,4,7H2,1-3H3,(H,18,20)/p-1/b10-5+.
What are the key properties of 3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate?
3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate has a molecular weight of 306.84 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate is sourced from PubChem (CID 7013696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).