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

C19H19ClN4S — CID 67728003

IUPAC7-(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
SMILESCCc1cc2c(s1)-n1c(nnc1C(C)C)CN=C2c1ccccc1Cl
InChIInChI=1S/C19H19ClN4S/c1-4-12-9-14-17(13-7-5-6-8-15(13)20)21-10-16-22-23-18(11(2)3)24(16)19(14)25-12/h5-9,11H,4,10H2,1-3H3
InChIKeyXCKFRZCSKMRBHB-UHFFFAOYSA-N
MW370.91 g/mol
LogP5.02
Rot. Bonds3

About 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

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 (PubChem CID 67728003) has the molecular formula C19H19ClN4S and a molecular weight of 370.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID67728003
Molecular FormulaC19H19ClN4S
Molecular Weight370.91 g/mol
Exact Mass370.10
IUPAC Name7-(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
SMILESCCc1cc2c(s1)-n1c(nnc1C(C)C)CN=C2c1ccccc1Cl
InChIInChI=1S/C19H19ClN4S/c1-4-12-9-14-17(13-7-5-6-8-15(13)20)21-10-16-22-23-18(11(2)3)24(16)19(14)25-12/h5-9,11H,4,10H2,1-3H3
InChIKeyXCKFRZCSKMRBHB-UHFFFAOYSA-N
XLogP5.02
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.91
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc2c(s1)-n1c(nnc1C(C)C)CN=C2c1ccccc1Cl.
What is the InChIKey of 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?
The InChIKey is XCKFRZCSKMRBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4S/c1-4-12-9-14-17(13-7-5-6-8-15(13)20)21-10-16-22-23-18(11(2)3)24(16)19(14)25-12/h5-9,11H,4,10H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 370.91 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67728003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).