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

C19H19ClN4O3S2 — CID 54216995

IUPAC3-[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
SMILESCc1nnc2n1-c1sc(CCCOS(C)(=O)=O)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C19H19ClN4O3S2/c1-12-22-23-17-11-21-18(14-7-3-4-8-16(14)20)15-10-13(28-19(15)24(12)17)6-5-9-27-29(2,25)26/h3-4,7-8,10H,5-6,9,11H2,1-2H3
InChIKeyPZWQCMQTJKULCY-UHFFFAOYSA-N
MW450.97 g/mol
LogP3.55
Rot. Bonds6

About 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

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 (PubChem CID 54216995) has the molecular formula C19H19ClN4O3S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID54216995
Molecular FormulaC19H19ClN4O3S2
Molecular Weight450.97 g/mol
Exact Mass450.06
IUPAC Name3-[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
SMILESCc1nnc2n1-c1sc(CCCOS(C)(=O)=O)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C19H19ClN4O3S2/c1-12-22-23-17-11-21-18(14-7-3-4-8-16(14)20)15-10-13(28-19(15)24(12)17)6-5-9-27-29(2,25)26/h3-4,7-8,10H,5-6,9,11H2,1-2H3
InChIKeyPZWQCMQTJKULCY-UHFFFAOYSA-N
XLogP3.55
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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CID 15135972
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CID 10624368
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CID 10695884
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CID 14851899
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc2n1-c1sc(CCCOS(C)(=O)=O)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 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?
The InChIKey is PZWQCMQTJKULCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S2/c1-12-22-23-17-11-21-18(14-7-3-4-8-16(14)20)15-10-13(28-19(15)24(12)17)6-5-9-27-29(2,25)26/h3-4,7-8,10H,5-6,9,11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 450.97 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54216995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).