3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate

C19H17ClN4O2S — CID 67902632

IUPAC3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate
SMILESCC(=O)OCCCc1cc2c(s1)-n1cnnc1CN=C2c1ccccc1Cl
InChIInChI=1S/C19H17ClN4O2S/c1-12(25)26-8-4-5-13-9-15-18(14-6-2-3-7-16(14)20)21-10-17-23-22-11-24(17)19(15)27-13/h2-3,6-7,9,11H,4-5,8,10H2,1H3
InChIKeyXAZANLSERCSPAG-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.83
Rot. Bonds5

About 3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate

3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate (PubChem CID 67902632) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is 3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate.

Molecular Properties

Compound Name3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate
PubChem CID67902632
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate
SMILESCC(=O)OCCCc1cc2c(s1)-n1cnnc1CN=C2c1ccccc1Cl
InChIInChI=1S/C19H17ClN4O2S/c1-12(25)26-8-4-5-13-9-15-18(14-6-2-3-7-16(14)20)21-10-17-23-22-11-24(17)19(15)27-13/h2-3,6-7,9,11H,4-5,8,10H2,1H3
InChIKeyXAZANLSERCSPAG-UHFFFAOYSA-N
XLogP3.83
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate with MolForge

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Related Compounds

3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl methanesulfonate
CID 54216995
3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid
CID 19815042
2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]acetamide
CID 3087287
7-(2-chlorophenyl)-13-methyl-4-[4-[4-(2-methylpropyl)phenyl]butyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14721144
2-[2-[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]ethyl]isoindole-1,3-dione
CID 67727950
ethyl 4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-13-carboxylate
CID 70600872
7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 19866481
5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 135423931
4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14424037
7-(2-chlorophenyl)-4-ethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 67728003
5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 135493512
7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14424032

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate?
The IUPAC name of 3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate (CID 67902632) is 3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate.
What is the SMILES notation for 3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate?
The canonical SMILES for 3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate is CC(=O)OCCCc1cc2c(s1)-n1cnnc1CN=C2c1ccccc1Cl.
What is the InChIKey of 3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate?
The InChIKey is XAZANLSERCSPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-12(25)26-8-4-5-13-9-15-18(14-6-2-3-7-16(14)20)21-10-17-23-22-11-24(17)19(15)27-13/h2-3,6-7,9,11H,4-5,8,10H2,1H3.
What are the key properties of 3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate?
3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate has a molecular weight of 400.89 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl acetate is sourced from PubChem (CID 67902632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).