N-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide

C20H21N3O4S2 — CID 75544464

IUPACN-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide
SMILESCCc1ccccc1NC(=O)c1sc(=S)n2c1NC(=O)C1CC3OCOC3CC12
InChIInChI=1S/C20H21N3O4S2/c1-2-10-5-3-4-6-12(10)21-19(25)16-17-22-18(24)11-7-14-15(27-9-26-14)8-13(11)23(17)20(28)29-16/h3-6,11,13-15H,2,7-9H2,1H3,(H,21,25)(H,22,24)
InChIKeyGHLWVHZEERMNHN-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.74
Rot. Bonds3

About N-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide

N-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide (PubChem CID 75544464) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide
PubChem CID75544464
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC NameN-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide
SMILESCCc1ccccc1NC(=O)c1sc(=S)n2c1NC(=O)C1CC3OCOC3CC12
InChIInChI=1S/C20H21N3O4S2/c1-2-10-5-3-4-6-12(10)21-19(25)16-17-22-18(24)11-7-14-15(27-9-26-14)8-13(11)23(17)20(28)29-16/h3-6,11,13-15H,2,7-9H2,1H3,(H,21,25)(H,22,24)
InChIKeyGHLWVHZEERMNHN-UHFFFAOYSA-N
XLogP3.74
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide?
The IUPAC name of N-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide (CID 75544464) is N-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide.
What is the SMILES notation for N-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide?
The canonical SMILES for N-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide is CCc1ccccc1NC(=O)c1sc(=S)n2c1NC(=O)C1CC3OCOC3CC12.
What is the InChIKey of N-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide?
The InChIKey is GHLWVHZEERMNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-2-10-5-3-4-6-12(10)21-19(25)16-17-22-18(24)11-7-14-15(27-9-26-14)8-13(11)23(17)20(28)29-16/h3-6,11,13-15H,2,7-9H2,1H3,(H,21,25)(H,22,24).
What are the key properties of N-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide?
N-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadec-5-ene-5-carboxamide is sourced from PubChem (CID 75544464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).