4-methyl-N-(3-nitrophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

C19H18N4O4S — CID 26719400

IUPAC4-methyl-N-(3-nitrophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C19H18N4O4S/c1-11-15-18(21-14-8-3-2-4-9-22(14)19(15)25)28-16(11)17(24)20-12-6-5-7-13(10-12)23(26)27/h5-7,10H,2-4,8-9H2,1H3,(H,20,24)
InChIKeyYOGYTQOSKWVZOL-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.65
Rot. Bonds3

About 4-methyl-N-(3-nitrophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

4-methyl-N-(3-nitrophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 26719400) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-methyl-N-(3-nitrophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(3-nitrophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
PubChem CID26719400
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name4-methyl-N-(3-nitrophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C19H18N4O4S/c1-11-15-18(21-14-8-3-2-4-9-22(14)19(15)25)28-16(11)17(24)20-12-6-5-7-13(10-12)23(26)27/h5-7,10H,2-4,8-9H2,1H3,(H,20,24)
InChIKeyYOGYTQOSKWVZOL-UHFFFAOYSA-N
XLogP3.65
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 55507153
N-(3,5-difluorophenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 27055140
N-(3-amino-4-methoxyphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 119418975
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 47071597
N-[4-(azepan-1-yl)phenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 55382577
4-methyl-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 26955897
4-methyl-N-(2-methylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520669
N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 60535056
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 24591946
methyl 2-[[3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]benzoyl]amino]acetate
CID 55962645
N-[3-[(3-cyanophenyl)methoxy]phenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 39001032
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 24525571

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-nitrophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of 4-methyl-N-(3-nitrophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 26719400) is 4-methyl-N-(3-nitrophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(3-nitrophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for 4-methyl-N-(3-nitrophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc2nc3n(c(=O)c12)CCCCC3.
What is the InChIKey of 4-methyl-N-(3-nitrophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is YOGYTQOSKWVZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-11-15-18(21-14-8-3-2-4-9-22(14)19(15)25)28-16(11)17(24)20-12-6-5-7-13(10-12)23(26)27/h5-7,10H,2-4,8-9H2,1H3,(H,20,24).
What are the key properties of 4-methyl-N-(3-nitrophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
4-methyl-N-(3-nitrophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-nitrophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 26719400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).