1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide

C17H18N6O4S — CID 17020754

IUPAC1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CCCC4)n1
InChIInChI=1S/C17H18N6O4S/c1-3-21-8-11(23(26)27)14(19-21)15(24)20-22-9(2)18-16-13(17(22)25)10-6-4-5-7-12(10)28-16/h8H,3-7H2,1-2H3,(H,20,24)
InChIKeyDZGPOBZIOPQVGV-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.15
Rot. Bonds4

About 1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide

1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide (PubChem CID 17020754) has the molecular formula C17H18N6O4S and a molecular weight of 402.44 g/mol. Its IUPAC name is 1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide
PubChem CID17020754
Molecular FormulaC17H18N6O4S
Molecular Weight402.44 g/mol
Exact Mass402.11
IUPAC Name1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CCCC4)n1
InChIInChI=1S/C17H18N6O4S/c1-3-21-8-11(23(26)27)14(19-21)15(24)20-22-9(2)18-16-13(17(22)25)10-6-4-5-7-12(10)28-16/h8H,3-7H2,1-2H3,(H,20,24)
InChIKeyDZGPOBZIOPQVGV-UHFFFAOYSA-N
XLogP2.15
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-ethyl-N-(5-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-4-yl)pyrazole-3-carboxamide
CID 17020713
4-iodo-1-methyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pyrazole-3-carboxamide
CID 4155918
1-ethyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-3-carboxamide
CID 4769637
N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 17020774
1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-3-carboxamide
CID 19575101
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 17020720
4-bromo-1-methyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide
CID 17020428
4-chloro-1,3-dimethyl-N-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)pyrazole-5-carboxamide
CID 17020407
N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide
CID 3123930
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
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4770759
N-(4,5-dimethyl-2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629391

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide (CID 17020754) is 1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CCCC4)n1.
What is the InChIKey of 1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide?
The InChIKey is DZGPOBZIOPQVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4S/c1-3-21-8-11(23(26)27)14(19-21)15(24)20-22-9(2)18-16-13(17(22)25)10-6-4-5-7-12(10)28-16/h8H,3-7H2,1-2H3,(H,20,24).
What are the key properties of 1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide?
1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide has a molecular weight of 402.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 17020754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).