ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate

C18H15ClN2O4S — CID 46693831

IUPACethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CSc3ncccc3Cl)cc(=O)oc2c1
InChIInChI=1S/C18H15ClN2O4S/c1-2-24-18(23)21-12-5-6-13-11(8-16(22)25-15(13)9-12)10-26-17-14(19)4-3-7-20-17/h3-9H,2,10H2,1H3,(H,21,23)
InChIKeyBAVZXWHNLTYSMX-UHFFFAOYSA-N
MW390.85 g/mol
LogP4.70
Rot. Bonds5

About ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate

ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate (PubChem CID 46693831) has the molecular formula C18H15ClN2O4S and a molecular weight of 390.85 g/mol. Its IUPAC name is ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
PubChem CID46693831
Molecular FormulaC18H15ClN2O4S
Molecular Weight390.85 g/mol
Exact Mass390.04
IUPAC Nameethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CSc3ncccc3Cl)cc(=O)oc2c1
InChIInChI=1S/C18H15ClN2O4S/c1-2-24-18(23)21-12-5-6-13-11(8-16(22)25-15(13)9-12)10-26-17-14(19)4-3-7-20-17/h3-9H,2,10H2,1H3,(H,21,23)
InChIKeyBAVZXWHNLTYSMX-UHFFFAOYSA-N
XLogP4.70
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

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ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
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[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
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methyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The IUPAC name of ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate (CID 46693831) is ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The canonical SMILES for ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(CSc3ncccc3Cl)cc(=O)oc2c1.
What is the InChIKey of ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The InChIKey is BAVZXWHNLTYSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4S/c1-2-24-18(23)21-12-5-6-13-11(8-16(22)25-15(13)9-12)10-26-17-14(19)4-3-7-20-17/h3-9H,2,10H2,1H3,(H,21,23).
What are the key properties of ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate has a molecular weight of 390.85 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 46693831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).