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

C17H14ClN5OS — CID 3087287

IUPAC2-[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
SMILESCc1nnc2n1-c1sc(CC(N)=O)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C17H14ClN5OS/c1-9-21-22-15-8-20-16(11-4-2-3-5-13(11)18)12-6-10(7-14(19)24)25-17(12)23(9)15/h2-6H,7-8H2,1H3,(H2,19,24)
InChIKeyWLFHFBDLDHNWDD-UHFFFAOYSA-N
MW371.85 g/mol
LogP2.67
Rot. Bonds3

About 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

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 (PubChem CID 3087287) has the molecular formula C17H14ClN5OS and a molecular weight of 371.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID3087287
Molecular FormulaC17H14ClN5OS
Molecular Weight371.85 g/mol
Exact Mass371.06
IUPAC Name2-[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
SMILESCc1nnc2n1-c1sc(CC(N)=O)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C17H14ClN5OS/c1-9-21-22-15-8-20-16(11-4-2-3-5-13(11)18)12-6-10(7-14(19)24)25-17(12)23(9)15/h2-6H,7-8H2,1H3,(H2,19,24)
InChIKeyWLFHFBDLDHNWDD-UHFFFAOYSA-N
XLogP2.67
TPSA86.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc2n1-c1sc(CC(N)=O)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 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?
The InChIKey is WLFHFBDLDHNWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5OS/c1-9-21-22-15-8-20-16(11-4-2-3-5-13(11)18)12-6-10(7-14(19)24)25-17(12)23(9)15/h2-6H,7-8H2,1H3,(H2,19,24).
What are the key properties of 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?
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 has a molecular weight of 371.85 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3087287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).