4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one

C17H14ClNO2S — CID 112815626

IUPAC4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3ccc(Cl)cn3)cc(=O)oc2c1C
InChIInChI=1S/C17H14ClNO2S/c1-10-3-5-14-12(7-16(20)21-17(14)11(10)2)9-22-15-6-4-13(18)8-19-15/h3-8H,9H2,1-2H3
InChIKeyIVNPNIDLTOZDSB-UHFFFAOYSA-N
MW331.82 g/mol
LogP4.75
Rot. Bonds3

About 4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one

4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one (PubChem CID 112815626) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one
PubChem CID112815626
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3ccc(Cl)cn3)cc(=O)oc2c1C
InChIInChI=1S/C17H14ClNO2S/c1-10-3-5-14-12(7-16(20)21-17(14)11(10)2)9-22-15-6-4-13(18)8-19-15/h3-8H,9H2,1-2H3
InChIKeyIVNPNIDLTOZDSB-UHFFFAOYSA-N
XLogP4.75
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 30028354
4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4574638
4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 31635262
4-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 3654323
4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile
CID 56569593
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 3376016
4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one
CID 8718859
7,8-dimethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 4814022
4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135445843
4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one
CID 8891439
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209275

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one (CID 112815626) is 4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CSc3ccc(Cl)cn3)cc(=O)oc2c1C.
What is the InChIKey of 4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
The InChIKey is IVNPNIDLTOZDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c1-10-3-5-14-12(7-16(20)21-17(14)11(10)2)9-22-15-6-4-13(18)8-19-15/h3-8H,9H2,1-2H3.
What are the key properties of 4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one?
4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one has a molecular weight of 331.82 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 112815626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).