N-(4-chlorophenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C19H18ClN3O3S — CID 3398719

IUPACN-(4-chlorophenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O3S/c1-19-15(17(24)21-11-5-3-10(20)4-6-11)16(22-18(27)23-19)13-9-12(25-2)7-8-14(13)26-19/h3-9,15-16H,1-2H3,(H,21,24)(H2,22,23,27)
InChIKeyLJOHCHIDMKAQGY-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.23
Rot. Bonds3

About N-(4-chlorophenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

N-(4-chlorophenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 3398719) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID3398719
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC NameN-(4-chlorophenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O3S/c1-19-15(17(24)21-11-5-3-10(20)4-6-11)16(22-18(27)23-19)13-9-12(25-2)7-8-14(13)26-19/h3-9,15-16H,1-2H3,(H,21,24)(H2,22,23,27)
InChIKeyLJOHCHIDMKAQGY-UHFFFAOYSA-N
XLogP3.23
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 3398719) is N-(4-chlorophenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is COc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is LJOHCHIDMKAQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-19-15(17(24)21-11-5-3-10(20)4-6-11)16(22-18(27)23-19)13-9-12(25-2)7-8-14(13)26-19/h3-9,15-16H,1-2H3,(H,21,24)(H2,22,23,27).
What are the key properties of N-(4-chlorophenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
N-(4-chlorophenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 403.89 g/mol, XLogP of 3.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 3398719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).