1,3-bis[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxaline

C22H18N2S9 — CID 11387821

IUPAC1,3-bis[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxaline
SMILESCSC1=C(SC)SC(=Cc2sc(C=C3SC(SC)=C(SC)S3)c3nc4ccccc4nc23)S1
InChIInChI=1S/C22H18N2S9/c1-25-19-20(26-2)31-15(30-19)9-13-17-18(24-12-8-6-5-7-11(12)23-17)14(29-13)10-16-32-21(27-3)22(28-4)33-16/h5-10H,1-4H3
InChIKeyRDQHPYFOJJMTCQ-UHFFFAOYSA-N
MW599.00 g/mol
LogP10.11
Rot. Bonds6

About 1,3-bis[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxaline

1,3-bis[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxaline (PubChem CID 11387821) has the molecular formula C22H18N2S9 and a molecular weight of 599.00 g/mol. Its IUPAC name is 1,3-bis[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxaline.

Molecular Properties

Compound Name1,3-bis[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxaline
PubChem CID11387821
Molecular FormulaC22H18N2S9
Molecular Weight599.00 g/mol
Exact Mass597.90
IUPAC Name1,3-bis[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxaline
SMILESCSC1=C(SC)SC(=Cc2sc(C=C3SC(SC)=C(SC)S3)c3nc4ccccc4nc23)S1
InChIInChI=1S/C22H18N2S9/c1-25-19-20(26-2)31-15(30-19)9-13-17-18(24-12-8-6-5-7-11(12)23-17)14(29-13)10-16-32-21(27-3)22(28-4)33-16/h5-10H,1-4H3
InChIKeyRDQHPYFOJJMTCQ-UHFFFAOYSA-N
XLogP10.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.00
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1,3-bis[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxaline with MolForge

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Related Compounds

2-Tert-butylthieno[3,2-b]quinoxaline
CID 10824098
2-Propylthieno[3,2-b]quinoxaline
CID 91667539
2,3-DI-(2-Thienyl)quinoxaline
CID 4357317
Thieno[3,4-b]quinoxaline
CID 11137842
Thieno[2,3-b]quinoxaline
CID 13464836
2,3-Dimethyl-5,7-bis(2-thienyl)thieno[3,4-b]pyrazine
CID 71148937
5,6-Difluoro-2,3-dithiophen-2-ylquinoxaline
CID 69714345
6,7-Difluoro-2,3-dithiophen-2-ylquinoxaline
CID 69716625
(1Z,3Z)-1,3-bis[[5-(trifluoromethyl)thiophen-2-yl]methylidene]thieno[3,4-b]quinoxaline
CID 140597066
3-[(Z)-1-ethenylsulfanylprop-1-enyl]-5,6-difluoro-2-thiophen-2-ylquinoxaline
CID 142989776
1,3-Bis[[5-(trifluoromethyl)thiophen-2-yl]methylidene]thieno[3,4-b]quinoxaline
CID 173472624
2-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]-3-methylquinoxaline
CID 714677

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxaline?
The IUPAC name of 1,3-bis[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxaline (CID 11387821) is 1,3-bis[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxaline.
What is the SMILES notation for 1,3-bis[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxaline?
The canonical SMILES for 1,3-bis[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxaline is CSC1=C(SC)SC(=Cc2sc(C=C3SC(SC)=C(SC)S3)c3nc4ccccc4nc23)S1.
What is the InChIKey of 1,3-bis[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxaline?
The InChIKey is RDQHPYFOJJMTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2S9/c1-25-19-20(26-2)31-15(30-19)9-13-17-18(24-12-8-6-5-7-11(12)23-17)14(29-13)10-16-32-21(27-3)22(28-4)33-16/h5-10H,1-4H3.
What are the key properties of 1,3-bis[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxaline?
1,3-bis[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxaline has a molecular weight of 599.00 g/mol, XLogP of 10.11, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxaline is sourced from PubChem (CID 11387821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).