N-(3-chloro-4-methoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide

C18H16ClN5O3S — CID 15988276

IUPACN-(3-chloro-4-methoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
SMILESCOc1ccc(NC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)cc1Cl
InChIInChI=1S/C18H16ClN5O3S/c1-23-17(26)16-12(7-8-28-16)24-14(21-22-18(23)24)5-6-15(25)20-10-3-4-13(27-2)11(19)9-10/h3-4,7-9H,5-6H2,1-2H3,(H,20,25)
InChIKeyAVTPUWSUMNPJBS-UHFFFAOYSA-N
MW417.88 g/mol
LogP2.88
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide

N-(3-chloro-4-methoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide (PubChem CID 15988276) has the molecular formula C18H16ClN5O3S and a molecular weight of 417.88 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
PubChem CID15988276
Molecular FormulaC18H16ClN5O3S
Molecular Weight417.88 g/mol
Exact Mass417.07
IUPAC NameN-(3-chloro-4-methoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
SMILESCOc1ccc(NC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)cc1Cl
InChIInChI=1S/C18H16ClN5O3S/c1-23-17(26)16-12(7-8-28-16)24-14(21-22-18(23)24)5-6-15(25)20-10-3-4-13(27-2)11(19)9-10/h3-4,7-9H,5-6H2,1-2H3,(H,20,25)
InChIKeyAVTPUWSUMNPJBS-UHFFFAOYSA-N
XLogP2.88
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide (CID 15988276) is N-(3-chloro-4-methoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide is COc1ccc(NC(=O)CCc2nnc3n(C)c(=O)c4sccc4n23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
The InChIKey is AVTPUWSUMNPJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S/c1-23-17(26)16-12(7-8-28-16)24-14(21-22-18(23)24)5-6-15(25)20-10-3-4-13(27-2)11(19)9-10/h3-4,7-9H,5-6H2,1-2H3,(H,20,25).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide?
N-(3-chloro-4-methoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide has a molecular weight of 417.88 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide is sourced from PubChem (CID 15988276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).