(6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C17H14ClN3O3S — CID 18288773

IUPAC(6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OCc2ccc(Cl)nc2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C17H14ClN3O3S/c1-9-13-15(20-12-3-2-6-21(12)16(13)22)25-14(9)17(23)24-8-10-4-5-11(18)19-7-10/h4-5,7H,2-3,6,8H2,1H3
InChIKeyBZVAGMCABLNKHN-UHFFFAOYSA-N
MW375.84 g/mol
LogP3.12
Rot. Bonds3

About (6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

(6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 18288773) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
PubChem CID18288773
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name(6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCc1c(C(=O)OCc2ccc(Cl)nc2)sc2nc3n(c(=O)c12)CCC3
InChIInChI=1S/C17H14ClN3O3S/c1-9-13-15(20-12-3-2-6-21(12)16(13)22)25-14(9)17(23)24-8-10-4-5-11(18)19-7-10/h4-5,7H,2-3,6,8H2,1H3
InChIKeyBZVAGMCABLNKHN-UHFFFAOYSA-N
XLogP3.12
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 18288773) is (6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is Cc1c(C(=O)OCc2ccc(Cl)nc2)sc2nc3n(c(=O)c12)CCC3.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is BZVAGMCABLNKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-9-13-15(20-12-3-2-6-21(12)16(13)22)25-14(9)17(23)24-8-10-4-5-11(18)19-7-10/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of (6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
(6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 375.84 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 18288773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).