[12-chloro-13-(4-methoxyphenyl)-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methanamine

C18H17ClN2O2S2 — CID 10293956

IUPAC[12-chloro-13-(4-methoxyphenyl)-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methanamine
SMILESCOc1ccc(-c2c(Cl)c(CN)nc3sc4c(c23)CCS(=O)C4)cc1
InChIInChI=1S/C18H17ClN2O2S2/c1-23-11-4-2-10(3-5-11)15-16-12-6-7-25(22)9-14(12)24-18(16)21-13(8-20)17(15)19/h2-5H,6-9,20H2,1H3
InChIKeyRECSYLTXYDBOFB-UHFFFAOYSA-N
MW392.93 g/mol
LogP3.89
Rot. Bonds3

About [12-chloro-13-(4-methoxyphenyl)-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methanamine

[12-chloro-13-(4-methoxyphenyl)-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methanamine (PubChem CID 10293956) has the molecular formula C18H17ClN2O2S2 and a molecular weight of 392.93 g/mol. Its IUPAC name is [12-chloro-13-(4-methoxyphenyl)-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methanamine.

Molecular Properties

Compound Name[12-chloro-13-(4-methoxyphenyl)-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methanamine
PubChem CID10293956
Molecular FormulaC18H17ClN2O2S2
Molecular Weight392.93 g/mol
Exact Mass392.04
IUPAC Name[12-chloro-13-(4-methoxyphenyl)-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methanamine
SMILESCOc1ccc(-c2c(Cl)c(CN)nc3sc4c(c23)CCS(=O)C4)cc1
InChIInChI=1S/C18H17ClN2O2S2/c1-23-11-4-2-10(3-5-11)15-16-12-6-7-25(22)9-14(12)24-18(16)21-13(8-20)17(15)19/h2-5H,6-9,20H2,1H3
InChIKeyRECSYLTXYDBOFB-UHFFFAOYSA-N
XLogP3.89
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [12-chloro-13-(4-methoxyphenyl)-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [12-chloro-13-(4-methoxyphenyl)-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methanamine?
The IUPAC name of [12-chloro-13-(4-methoxyphenyl)-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methanamine (CID 10293956) is [12-chloro-13-(4-methoxyphenyl)-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methanamine.
What is the SMILES notation for [12-chloro-13-(4-methoxyphenyl)-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methanamine?
The canonical SMILES for [12-chloro-13-(4-methoxyphenyl)-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methanamine is COc1ccc(-c2c(Cl)c(CN)nc3sc4c(c23)CCS(=O)C4)cc1.
What is the InChIKey of [12-chloro-13-(4-methoxyphenyl)-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methanamine?
The InChIKey is RECSYLTXYDBOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S2/c1-23-11-4-2-10(3-5-11)15-16-12-6-7-25(22)9-14(12)24-18(16)21-13(8-20)17(15)19/h2-5H,6-9,20H2,1H3.
What are the key properties of [12-chloro-13-(4-methoxyphenyl)-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methanamine?
[12-chloro-13-(4-methoxyphenyl)-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methanamine has a molecular weight of 392.93 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [12-chloro-13-(4-methoxyphenyl)-5-oxo-5λ4,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methanamine is sourced from PubChem (CID 10293956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).