(7,8-dimethyl-2-oxochromen-4-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C18H15ClN2O4S — CID 42039268

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)n1
InChIInChI=1S/C18H15ClN2O4S/c1-9-4-5-12-11(6-14(22)25-16(12)10(9)2)8-24-17(23)15-13(19)7-20-18(21-15)26-3/h4-7H,8H2,1-3H3
InChIKeyZKZCJFVCVGOMGE-UHFFFAOYSA-N
MW390.85 g/mol
LogP3.93
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 42039268) has the molecular formula C18H15ClN2O4S and a molecular weight of 390.85 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID42039268
Molecular FormulaC18H15ClN2O4S
Molecular Weight390.85 g/mol
Exact Mass390.04
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)n1
InChIInChI=1S/C18H15ClN2O4S/c1-9-4-5-12-11(6-14(22)25-16(12)10(9)2)8-24-17(23)15-13(19)7-20-18(21-15)26-3/h4-7H,8H2,1-3H3
InChIKeyZKZCJFVCVGOMGE-UHFFFAOYSA-N
XLogP3.93
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl pyridine-2-carboxylate
CID 2552705
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502829
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730152
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dichlorophenyl)prop-2-enoate
CID 4665231
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 4027476
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3620869
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 3441264
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 5-propan-2-yl-1H-pyrazole-4-carboxylate
CID 56808591
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 42039268) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is CSc1ncc(Cl)c(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)n1.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is ZKZCJFVCVGOMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4S/c1-9-4-5-12-11(6-14(22)25-16(12)10(9)2)8-24-17(23)15-13(19)7-20-18(21-15)26-3/h4-7H,8H2,1-3H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 390.85 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 42039268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).