methyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)sulfanylquinoxalin-2-yl]sulfanylprop-2-enoate

C16H14N2O4S2 — CID 73180297

IUPACmethyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)sulfanylquinoxalin-2-yl]sulfanylprop-2-enoate
SMILESCOC(=O)C=CSc1nc2ccccc2nc1SC=CC(=O)OC
InChIInChI=1S/C16H14N2O4S2/c1-21-13(19)7-9-23-15-16(24-10-8-14(20)22-2)18-12-6-4-3-5-11(12)17-15/h3-10H,1-2H3
InChIKeyICVWLVOSGCZCFJ-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.19
Rot. Bonds6

About methyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)sulfanylquinoxalin-2-yl]sulfanylprop-2-enoate

methyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)sulfanylquinoxalin-2-yl]sulfanylprop-2-enoate (PubChem CID 73180297) has the molecular formula C16H14N2O4S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)sulfanylquinoxalin-2-yl]sulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)sulfanylquinoxalin-2-yl]sulfanylprop-2-enoate
PubChem CID73180297
Molecular FormulaC16H14N2O4S2
Molecular Weight362.43 g/mol
Exact Mass362.04
IUPAC Namemethyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)sulfanylquinoxalin-2-yl]sulfanylprop-2-enoate
SMILESCOC(=O)C=CSc1nc2ccccc2nc1SC=CC(=O)OC
InChIInChI=1S/C16H14N2O4S2/c1-21-13(19)7-9-23-15-16(24-10-8-14(20)22-2)18-12-6-4-3-5-11(12)17-15/h3-10H,1-2H3
InChIKeyICVWLVOSGCZCFJ-UHFFFAOYSA-N
XLogP3.19
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)sulfanylquinoxalin-2-yl]sulfanylprop-2-enoate with MolForge

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Related Compounds

2-[3-(2-Amino-2-oxoethyl)sulfanylquinoxalin-2-yl]sulfanylacetamide
CID 612552
Acetic acid, (3-methoxycarbonylmethylsulfanylquinoxalin-2-ylsulfanyl)-, methyl ester
CID 946874
Carbonic acid, dithiodi-, O,O'-dimethyl S,S'-(2,3-quinoxalinediyl) ester
CID 42812
Methyl 2-(2-quinoxalinylsulfanyl)acetate
CID 2763606
Ethyl 2-[3-(trifluoromethyl)quinoxalin-2-yl]sulfanylacetate
CID 172433987
3-[3-(Trifluoromethyl)quinoxalin-2-yl]sulfanylpropanoic acid
CID 172436959
Ethanethioic acid, S,S'-(2,3-quinoxalinediylbis(methylene)) ester
CID 188227
Cambridge id 6994724
CID 1269501
2,3-Bis(ethylsulfanyl)quinoxaline
CID 2823795
2,3-Di(vinylthio)quinoxaline
CID 12007745
methyl (E)-3-[3-[(E)-3-methoxy-3-oxoprop-1-enyl]quinoxalin-2-yl]prop-2-enoate
CID 134999348
Ethyl 2-[(3-methylquinoxalin-2-yl)sulfanyl]acetate
CID 118418578

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)sulfanylquinoxalin-2-yl]sulfanylprop-2-enoate?
The IUPAC name of methyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)sulfanylquinoxalin-2-yl]sulfanylprop-2-enoate (CID 73180297) is methyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)sulfanylquinoxalin-2-yl]sulfanylprop-2-enoate.
What is the SMILES notation for methyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)sulfanylquinoxalin-2-yl]sulfanylprop-2-enoate?
The canonical SMILES for methyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)sulfanylquinoxalin-2-yl]sulfanylprop-2-enoate is COC(=O)C=CSc1nc2ccccc2nc1SC=CC(=O)OC.
What is the InChIKey of methyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)sulfanylquinoxalin-2-yl]sulfanylprop-2-enoate?
The InChIKey is ICVWLVOSGCZCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S2/c1-21-13(19)7-9-23-15-16(24-10-8-14(20)22-2)18-12-6-4-3-5-11(12)17-15/h3-10H,1-2H3.
What are the key properties of methyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)sulfanylquinoxalin-2-yl]sulfanylprop-2-enoate?
methyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)sulfanylquinoxalin-2-yl]sulfanylprop-2-enoate has a molecular weight of 362.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-methoxy-3-oxoprop-1-enyl)sulfanylquinoxalin-2-yl]sulfanylprop-2-enoate is sourced from PubChem (CID 73180297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).