2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile

C18H14N4O3S2 — CID 7492265

IUPAC2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile
SMILESCn1c(Sc2ccc([N+](=O)[O-])cc2C#N)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C18H14N4O3S2/c1-21-17(23)15-12-4-2-3-5-14(12)26-16(15)20-18(21)27-13-7-6-11(22(24)25)8-10(13)9-19/h6-8H,2-5H2,1H3
InChIKeyIJEDOKHFLOHUJG-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.80
Rot. Bonds3

About 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile

2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile (PubChem CID 7492265) has the molecular formula C18H14N4O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile
PubChem CID7492265
Molecular FormulaC18H14N4O3S2
Molecular Weight398.47 g/mol
Exact Mass398.05
IUPAC Name2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile
SMILESCn1c(Sc2ccc([N+](=O)[O-])cc2C#N)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C18H14N4O3S2/c1-21-17(23)15-12-4-2-3-5-14(12)26-16(15)20-18(21)27-13-7-6-11(22(24)25)8-10(13)9-19/h6-8H,2-5H2,1H3
InChIKeyIJEDOKHFLOHUJG-UHFFFAOYSA-N
XLogP3.80
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-(2-nitrophenyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7492263
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 9334564
6-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridine-2-carbonitrile
CID 133391788
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3135585
10-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 133425485
N-(2-chloro-4-nitrophenyl)-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 40948343
2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
CID 9334512
3-methyl-2-[(2-nitrophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773808
(2R)-N-(2-cyanophenyl)-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]propanamide
CID 7739118
11-methyl-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2258983
3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 133425445
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]acetate
CID 7119501

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile?
The IUPAC name of 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile (CID 7492265) is 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile is Cn1c(Sc2ccc([N+](=O)[O-])cc2C#N)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile?
The InChIKey is IJEDOKHFLOHUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S2/c1-21-17(23)15-12-4-2-3-5-14(12)26-16(15)20-18(21)27-13-7-6-11(22(24)25)8-10(13)9-19/h6-8H,2-5H2,1H3.
What are the key properties of 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile?
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile has a molecular weight of 398.47 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile is sourced from PubChem (CID 7492265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).