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

C19H18N4O4S2 — CID 3135585

IUPAC2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H18N4O4S2/c1-22-18(25)16-13-7-2-3-8-14(13)29-17(16)21-19(22)28-10-15(24)20-11-5-4-6-12(9-11)23(26)27/h4-6,9H,2-3,7-8,10H2,1H3,(H,20,24)
InChIKeyWMOYHOHYIGRFBU-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.51
Rot. Bonds5

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

2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 3135585) has the molecular formula C19H18N4O4S2 and a molecular weight of 430.51 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]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
PubChem CID3135585
Molecular FormulaC19H18N4O4S2
Molecular Weight430.51 g/mol
Exact Mass430.08
IUPAC Name2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H18N4O4S2/c1-22-18(25)16-13-7-2-3-8-14(13)29-17(16)21-19(22)28-10-15(24)20-11-5-4-6-12(9-11)23(26)27/h4-6,9H,2-3,7-8,10H2,1H3,(H,20,24)
InChIKeyWMOYHOHYIGRFBU-UHFFFAOYSA-N
XLogP3.51
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
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]-N-(3-nitrophenyl)acetamide 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

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-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40949362
N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7240614
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]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 37059324
N-(3-chloro-4-cyanophenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3991649
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 4212356
N-(3-chloro-4-methylphenyl)-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 40949396
2-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 135996262
N-(4-fluorophenyl)-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 1176461
N-(3-nitrophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28529075
N-(2,6-diethylphenyl)-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 40949413
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 40781429

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]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 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) is 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide.
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]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide is Cn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)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]-N-(3-nitrophenyl)acetamide?
The InChIKey is WMOYHOHYIGRFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S2/c1-22-18(25)16-13-7-2-3-8-14(13)29-17(16)21-19(22)28-10-15(24)20-11-5-4-6-12(9-11)23(26)27/h4-6,9H,2-3,7-8,10H2,1H3,(H,20,24).
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]-N-(3-nitrophenyl)acetamide?
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 430.51 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 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]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 3135585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).