3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C32H26N4O4S5 — CID 25145961

IUPAC3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2[nH]c(=S)n1-c1ccc(S(=O)(=O)c2ccc(-n4c(=S)[nH]c5sc6c(c5c4=O)CCCC6)cc2)cc1)CCCC3
InChIInChI=1S/C32H26N4O4S5/c37-29-25-21-5-1-3-7-23(21)43-27(25)33-31(41)35(29)17-9-13-19(14-10-17)45(39,40)20-15-11-18(12-16-20)36-30(38)26-22-6-2-4-8-24(22)44-28(26)34-32(36)42/h9-16H,1-8H2,(H,33,41)(H,34,42)
InChIKeyKRNUIJLOMKMPOK-UHFFFAOYSA-N
MW690.92 g/mol
LogP7.12
Rot. Bonds4

About 3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 25145961) has the molecular formula C32H26N4O4S5 and a molecular weight of 690.92 g/mol. Its IUPAC name is 3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID25145961
Molecular FormulaC32H26N4O4S5
Molecular Weight690.92 g/mol
Exact Mass690.06
IUPAC Name3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2[nH]c(=S)n1-c1ccc(S(=O)(=O)c2ccc(-n4c(=S)[nH]c5sc6c(c5c4=O)CCCC6)cc2)cc1)CCCC3
InChIInChI=1S/C32H26N4O4S5/c37-29-25-21-5-1-3-7-23(21)43-27(25)33-31(41)35(29)17-9-13-19(14-10-17)45(39,40)20-15-11-18(12-16-20)36-30(38)26-22-6-2-4-8-24(22)44-28(26)34-32(36)42/h9-16H,1-8H2,(H,33,41)(H,34,42)
InChIKeyKRNUIJLOMKMPOK-UHFFFAOYSA-N
XLogP7.12
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

SODIUM 4-OXO-3-PH-3,4,5,6,78-HEXAHYDRO(1)BENZOTHIENO(2,3-D)PYRIMIDINE-2-THIOLATE
CID 126958698
3-(4-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 902214
11-phenyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 743434
11-(4-butan-2-ylphenyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3306522
3-(2,4-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2380447
3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2346388
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2368906
3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 736192
(7R)-3-(4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27518672
3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17333983
3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 812443
3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 680861

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 25145961) is 3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2[nH]c(=S)n1-c1ccc(S(=O)(=O)c2ccc(-n4c(=S)[nH]c5sc6c(c5c4=O)CCCC6)cc2)cc1)CCCC3.
What is the InChIKey of 3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KRNUIJLOMKMPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O4S5/c37-29-25-21-5-1-3-7-23(21)43-27(25)33-31(41)35(29)17-9-13-19(14-10-17)45(39,40)20-15-11-18(12-16-20)36-30(38)26-22-6-2-4-8-24(22)44-28(26)34-32(36)42/h9-16H,1-8H2,(H,33,41)(H,34,42).
What are the key properties of 3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 690.92 g/mol, XLogP of 7.12, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25145961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).