3-(5-chloro-2-pyridinyl)-2-[[3-(5-chloro-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C31H24Cl2N6O2S4 — CID 4108428

IUPAC3-(5-chloro-2-pyridinyl)-2-[[3-(5-chloro-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2nc(SCSc2nc4sc5c(c4c(=O)n2-c2ccc(Cl)cn2)CCCC5)n1-c1ccc(Cl)cn1)CCCC3
InChIInChI=1S/C31H24Cl2N6O2S4/c32-16-9-11-22(34-13-16)38-28(40)24-18-5-1-3-7-20(18)44-26(24)36-30(38)42-15-43-31-37-27-25(19-6-2-4-8-21(19)45-27)29(41)39(31)23-12-10-17(33)14-35-23/h9-14H,1-8,15H2
InChIKeyNJLFNHSWYSRJMK-UHFFFAOYSA-N
MW711.75 g/mol
LogP7.90
Rot. Bonds6

About 3-(5-chloro-2-pyridinyl)-2-[[3-(5-chloro-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(5-chloro-2-pyridinyl)-2-[[3-(5-chloro-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4108428) has the molecular formula C31H24Cl2N6O2S4 and a molecular weight of 711.75 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-2-[[3-(5-chloro-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-2-[[3-(5-chloro-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4108428
Molecular FormulaC31H24Cl2N6O2S4
Molecular Weight711.75 g/mol
Exact Mass710.02
IUPAC Name3-(5-chloro-2-pyridinyl)-2-[[3-(5-chloro-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2nc(SCSc2nc4sc5c(c4c(=O)n2-c2ccc(Cl)cn2)CCCC5)n1-c1ccc(Cl)cn1)CCCC3
InChIInChI=1S/C31H24Cl2N6O2S4/c32-16-9-11-22(34-13-16)38-28(40)24-18-5-1-3-7-20(18)44-26(24)36-30(38)42-15-43-31-37-27-25(19-6-2-4-8-21(19)45-27)29(41)39(31)23-12-10-17(33)14-35-23/h9-14H,1-8,15H2
InChIKeyNJLFNHSWYSRJMK-UHFFFAOYSA-N
XLogP7.90
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.75
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-(5-chloro-2-pyridinyl)-2-[[3-(5-chloro-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 3475181
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 4813831
11-(4-chlorophenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 41032596
methyl 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetate
CID 1051749
3-(4-chlorophenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24577260
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 4647053
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1357424
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 5001015
N-(5-chloro-2-pyridinyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2491253
propan-2-yl 2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetate
CID 1051774
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4694143
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3731831

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-2-[[3-(5-chloro-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-2-[[3-(5-chloro-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4108428) is 3-(5-chloro-2-pyridinyl)-2-[[3-(5-chloro-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-2-[[3-(5-chloro-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-2-[[3-(5-chloro-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2nc(SCSc2nc4sc5c(c4c(=O)n2-c2ccc(Cl)cn2)CCCC5)n1-c1ccc(Cl)cn1)CCCC3.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-2-[[3-(5-chloro-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NJLFNHSWYSRJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2N6O2S4/c32-16-9-11-22(34-13-16)38-28(40)24-18-5-1-3-7-20(18)44-26(24)36-30(38)42-15-43-31-37-27-25(19-6-2-4-8-21(19)45-27)29(41)39(31)23-12-10-17(33)14-35-23/h9-14H,1-8,15H2.
What are the key properties of 3-(5-chloro-2-pyridinyl)-2-[[3-(5-chloro-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(5-chloro-2-pyridinyl)-2-[[3-(5-chloro-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 711.75 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyridinyl)-2-[[3-(5-chloro-2-pyridinyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4108428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).