N-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide

C20H14ClN3O4S2 — CID 50761994

IUPACN-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1sc(=S)n2c1[nH]c(=O)c1cc3c(cc12)OCO3
InChIInChI=1S/C20H14ClN3O4S2/c21-11-3-1-10(2-4-11)5-6-22-19(26)16-17-23-18(25)12-7-14-15(28-9-27-14)8-13(12)24(17)20(29)30-16/h1-4,7-8H,5-6,9H2,(H,22,26)(H,23,25)
InChIKeyURMLYCMGJOBIPV-UHFFFAOYSA-N
MW459.94 g/mol
LogP3.93
Rot. Bonds4

About N-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide

N-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide (PubChem CID 50761994) has the molecular formula C20H14ClN3O4S2 and a molecular weight of 459.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide
PubChem CID50761994
Molecular FormulaC20H14ClN3O4S2
Molecular Weight459.94 g/mol
Exact Mass459.01
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1sc(=S)n2c1[nH]c(=O)c1cc3c(cc12)OCO3
InChIInChI=1S/C20H14ClN3O4S2/c21-11-3-1-10(2-4-11)5-6-22-19(26)16-17-23-18(25)12-7-14-15(28-9-27-14)8-13(12)24(17)20(29)30-16/h1-4,7-8H,5-6,9H2,(H,22,26)(H,23,25)
InChIKeyURMLYCMGJOBIPV-UHFFFAOYSA-N
XLogP3.93
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-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

N-[2-(4-chlorophenyl)ethyl]-4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]benzamide
CID 5079343
7-bromo-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 50761634
4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 5079345
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 109003009
N-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-chlorobenzamide
CID 18159580
N-[2-(4-chlorophenyl)ethyl]-3-methylthiophene-2-carboxamide
CID 27646619
3-N-cyclopentyl-8-N-[(2-methoxyphenyl)methyl]-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 3664420
2-(4-chlorophenyl)-N-[2-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)ethyl]acetamide
CID 110326177
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea
CID 86925059
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide
CID 109173834
N-[2-(4-chlorophenyl)ethyl]-2-hydroxyacetamide
CID 16769436

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide (CID 50761994) is N-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide is O=C(NCCc1ccc(Cl)cc1)c1sc(=S)n2c1[nH]c(=O)c1cc3c(cc12)OCO3.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide?
The InChIKey is URMLYCMGJOBIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O4S2/c21-11-3-1-10(2-4-11)5-6-22-19(26)16-17-23-18(25)12-7-14-15(28-9-27-14)8-13(12)24(17)20(29)30-16/h1-4,7-8H,5-6,9H2,(H,22,26)(H,23,25).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide has a molecular weight of 459.94 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-8-oxo-3-sulfanylidene-12,14-dioxa-4-thia-2,7-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),5,9,11(15)-tetraene-5-carboxamide is sourced from PubChem (CID 50761994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).