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

C20H18N6O5S — CID 17020774

IUPACN-(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
SMILESCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)CCCC3
InChIInChI=1S/C20H18N6O5S/c1-11-22-19-17(14-4-2-3-5-16(14)32-19)20(28)25(11)23-18(27)15-7-6-13(31-15)10-24-9-12(8-21-24)26(29)30/h6-9H,2-5,10H2,1H3,(H,23,27)
InChIKeyTVFDXNRJQMYNPO-UHFFFAOYSA-N
MW454.47 g/mol
LogP2.78
Rot. Bonds5

About 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

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 (PubChem CID 17020774) has the molecular formula C20H18N6O5S and a molecular weight of 454.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID17020774
Molecular FormulaC20H18N6O5S
Molecular Weight454.47 g/mol
Exact Mass454.11
IUPAC NameN-(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
SMILESCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)CCCC3
InChIInChI=1S/C20H18N6O5S/c1-11-22-19-17(14-4-2-3-5-16(14)32-19)20(28)25(11)23-18(27)15-7-6-13(31-15)10-24-9-12(8-21-24)26(29)30/h6-9H,2-5,10H2,1H3,(H,23,27)
InChIKeyTVFDXNRJQMYNPO-UHFFFAOYSA-N
XLogP2.78
TPSA138.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 5080991
5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid
CID 28895818
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
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
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
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
N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 3404959
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460858
N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide
CID 3123930

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)CCCC3.
What is the InChIKey of 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?
The InChIKey is TVFDXNRJQMYNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O5S/c1-11-22-19-17(14-4-2-3-5-16(14)32-19)20(28)25(11)23-18(27)15-7-6-13(31-15)10-24-9-12(8-21-24)26(29)30/h6-9H,2-5,10H2,1H3,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 454.47 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 17020774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).