2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine

C18H18N6O4S4 — CID 3995083

IUPAC2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine
SMILESO=S1(=O)CC2N=C(Nc3nc4ccccc4nc3NC3=NC4CS(=O)(=O)CC4S3)SC2C1
InChIInChI=1S/C18H18N6O4S4/c25-31(26)5-11-13(7-31)29-17(21-11)23-15-16(20-10-4-2-1-3-9(10)19-15)24-18-22-12-6-32(27,28)8-14(12)30-18/h1-4,11-14H,5-8H2,(H,19,21,23)(H,20,22,24)
InChIKeyMFUIOUZBHRNIDQ-UHFFFAOYSA-N
MW510.65 g/mol
LogP0.99
Rot. Bonds2

About 2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine

2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine (PubChem CID 3995083) has the molecular formula C18H18N6O4S4 and a molecular weight of 510.65 g/mol. Its IUPAC name is 2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine.

Molecular Properties

Compound Name2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine
PubChem CID3995083
Molecular FormulaC18H18N6O4S4
Molecular Weight510.65 g/mol
Exact Mass510.03
IUPAC Name2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine
SMILESO=S1(=O)CC2N=C(Nc3nc4ccccc4nc3NC3=NC4CS(=O)(=O)CC4S3)SC2C1
InChIInChI=1S/C18H18N6O4S4/c25-31(26)5-11-13(7-31)29-17(21-11)23-15-16(20-10-4-2-1-3-9(10)19-15)24-18-22-12-6-32(27,28)8-14(12)30-18/h1-4,11-14H,5-8H2,(H,19,21,23)(H,20,22,24)
InChIKeyMFUIOUZBHRNIDQ-UHFFFAOYSA-N
XLogP0.99
TPSA142.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine with MolForge

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Related Compounds

4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide
CID 6621295
(3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 2053233
[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]hydrazine;hydrobromide
CID 90660332
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-phenoxyphenyl)benzamide
CID 46258572
4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 98476585
4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
CID 53337891
N-(3-chloro-4-methoxyphenyl)-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
CID 46369243
2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone
CID 6591931
[4-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 40627503
N-cyclopropyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylbenzamide
CID 46258588
N-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
CID 46369246
4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 6591937

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine?
The IUPAC name of 2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine (CID 3995083) is 2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine.
What is the SMILES notation for 2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine?
The canonical SMILES for 2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine is O=S1(=O)CC2N=C(Nc3nc4ccccc4nc3NC3=NC4CS(=O)(=O)CC4S3)SC2C1.
What is the InChIKey of 2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine?
The InChIKey is MFUIOUZBHRNIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S4/c25-31(26)5-11-13(7-31)29-17(21-11)23-15-16(20-10-4-2-1-3-9(10)19-15)24-18-22-12-6-32(27,28)8-14(12)30-18/h1-4,11-14H,5-8H2,(H,19,21,23)(H,20,22,24).
What are the key properties of 2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine?
2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine has a molecular weight of 510.65 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine is sourced from PubChem (CID 3995083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).