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TWESHCRDOJYSBY-UHFFFAOYSA-N

C17H12Cl2N4O2S — CID 70600872

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 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
SMILESCCOC(=O)c1nnc2n1-c1sc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C17H12Cl2N4O2S/c1-2-25-17(24)15-22-21-13-8-20-14(9-5-3-4-6-11(9)18)10-7-12(19)26-16(10)23(13)15/h3-7H,2,8H2,1H3
InChIKeyTWESHCRDOJYSBY-UHFFFAOYSA-N
MW407.28 g/mol
LogP4.16
Rot. Bonds3

About TWESHCRDOJYSBY-UHFFFAOYSA-N

TWESHCRDOJYSBY-UHFFFAOYSA-N (PubChem CID 70600872) has the molecular formula C17H12Cl2N4O2S and a molecular weight of 407.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameTWESHCRDOJYSBY-UHFFFAOYSA-N
PubChem CID70600872
Molecular FormulaC17H12Cl2N4O2S
Molecular Weight407.28 g/mol
Exact Mass406.01
IUPAC Nameethyl 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
SMILESCCOC(=O)c1nnc2n1-c1sc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C17H12Cl2N4O2S/c1-2-25-17(24)15-22-21-13-8-20-14(9-5-3-4-6-11(9)18)10-7-12(19)26-16(10)23(13)15/h3-7H,2,8H2,1H3
InChIKeyTWESHCRDOJYSBY-UHFFFAOYSA-N
XLogP4.16
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of TWESHCRDOJYSBY-UHFFFAOYSA-N?
The IUPAC name of TWESHCRDOJYSBY-UHFFFAOYSA-N (CID 70600872) is 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.
What is the SMILES notation for TWESHCRDOJYSBY-UHFFFAOYSA-N?
The canonical SMILES for TWESHCRDOJYSBY-UHFFFAOYSA-N is CCOC(=O)c1nnc2n1-c1sc(Cl)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of TWESHCRDOJYSBY-UHFFFAOYSA-N?
The InChIKey is TWESHCRDOJYSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O2S/c1-2-25-17(24)15-22-21-13-8-20-14(9-5-3-4-6-11(9)18)10-7-12(19)26-16(10)23(13)15/h3-7H,2,8H2,1H3.
What are the key properties of TWESHCRDOJYSBY-UHFFFAOYSA-N?
TWESHCRDOJYSBY-UHFFFAOYSA-N has a molecular weight of 407.28 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for TWESHCRDOJYSBY-UHFFFAOYSA-N is sourced from PubChem (CID 70600872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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