4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

C17H17N3O3S2 — CID 87626025

IUPAC4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESCCc1ccccc1-c1cc2c(s1)C(C(N)=O)N1CC2N(OS)C1=O
InChIInChI=1S/C17H17N3O3S2/c1-2-9-5-3-4-6-10(9)13-7-11-12-8-19(17(22)20(12)23-24)14(16(18)21)15(11)25-13/h3-7,12,14,24H,2,8H2,1H3,(H2,18,21)
InChIKeyXUCJBRMRSQKDTR-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.07
Rot. Bonds4

About 4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide

4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (PubChem CID 87626025) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.

Molecular Properties

Compound Name4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
PubChem CID87626025
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
SMILESCCc1ccccc1-c1cc2c(s1)C(C(N)=O)N1CC2N(OS)C1=O
InChIInChI=1S/C17H17N3O3S2/c1-2-9-5-3-4-6-10(9)13-7-11-12-8-19(17(22)20(12)23-24)14(16(18)21)15(11)25-13/h3-7,12,14,24H,2,8H2,1H3,(H2,18,21)
InChIKeyXUCJBRMRSQKDTR-UHFFFAOYSA-N
XLogP3.07
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide 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

(1R,7R)-4-(2-ethylphenyl)-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 68931304
9-oxo-4-pyridin-3-yl-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 87626547
(1R,7R)-10-hydroxy-4-(2-methylphenyl)-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 68929565
(1R,7R)-9-oxo-10-phenylmethoxy-4-pyridin-3-yl-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 68930505
9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide
CID 87625912
13-oxo-14-prop-2-enoxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxamide
CID 146313415
4-ethenyl-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69147604
methyl 5-carbamoyl-9-oxo-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
CID 87626516
4-methyl-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69373787
4-ethyl-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69373763
ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate
CID 146313388
4-(4-fluorophenyl)-10-hydroxy-9-oxo-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69149022

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The IUPAC name of 4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide (CID 87626025) is 4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide.
What is the SMILES notation for 4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The canonical SMILES for 4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is CCc1ccccc1-c1cc2c(s1)C(C(N)=O)N1CC2N(OS)C1=O.
What is the InChIKey of 4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
The InChIKey is XUCJBRMRSQKDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-2-9-5-3-4-6-10(9)13-7-11-12-8-19(17(22)20(12)23-24)14(16(18)21)15(11)25-13/h3-7,12,14,24H,2,8H2,1H3,(H2,18,21).
What are the key properties of 4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide?
4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide has a molecular weight of 375.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylphenyl)-9-oxo-10-sulfanyloxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide is sourced from PubChem (CID 87626025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).