ethyl N-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamate

C14H13ClN2O2S — CID 902056

IUPACethyl N-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O2S/c1-2-19-14(18)17-12-4-3-9-16-13(12)20-11-7-5-10(15)6-8-11/h3-9H,2H2,1H3,(H,17,18)
InChIKeyJGZFNOPFTIYLGS-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.45
Rot. Bonds4

About ethyl N-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamate

ethyl N-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamate (PubChem CID 902056) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is ethyl N-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamate
PubChem CID902056
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Nameethyl N-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O2S/c1-2-19-14(18)17-12-4-3-9-16-13(12)20-11-7-5-10(15)6-8-11/h3-9H,2H2,1H3,(H,17,18)
InChIKeyJGZFNOPFTIYLGS-UHFFFAOYSA-N
XLogP4.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamate?
The IUPAC name of ethyl N-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamate (CID 902056) is ethyl N-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamate is CCOC(=O)Nc1cccnc1Sc1ccc(Cl)cc1.
What is the InChIKey of ethyl N-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamate?
The InChIKey is JGZFNOPFTIYLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-2-19-14(18)17-12-4-3-9-16-13(12)20-11-7-5-10(15)6-8-11/h3-9H,2H2,1H3,(H,17,18).
What are the key properties of ethyl N-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamate?
ethyl N-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamate has a molecular weight of 308.79 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamate is sourced from PubChem (CID 902056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).