methyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate

C18H17N3O4S — CID 73353689

IUPACmethyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(CSc3nc(C)cc(C)n3)cc(=O)oc2c1
InChIInChI=1S/C18H17N3O4S/c1-10-6-11(2)20-17(19-10)26-9-12-7-16(22)25-15-8-13(4-5-14(12)15)21-18(23)24-3/h4-8H,9H2,1-3H3,(H,21,23)
InChIKeyBCODSVHWNGHMGO-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.67
Rot. Bonds4

About methyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate

methyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate (PubChem CID 73353689) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is methyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
PubChem CID73353689
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Namemethyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(CSc3nc(C)cc(C)n3)cc(=O)oc2c1
InChIInChI=1S/C18H17N3O4S/c1-10-6-11(2)20-17(19-10)26-9-12-7-16(22)25-15-8-13(4-5-14(12)15)21-18(23)24-3/h4-8H,9H2,1-3H3,(H,21,23)
InChIKeyBCODSVHWNGHMGO-UHFFFAOYSA-N
XLogP3.67
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 2569885
ethyl N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 2394469
methyl N-[4-(dimethylcarbamothioylsulfanylmethyl)-2-oxochromen-7-yl]carbamate
CID 118725378
ethyl N-[4-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 26990190
ethyl N-[4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 55318235
ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 43037056
ethyl N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 46693831
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 8852922
ethyl N-[4-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 7808588
ethyl N-[2-oxo-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-7-yl]carbamate
CID 2092509
N-dibenzofuran-3-yl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 55685179
N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16500025

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The IUPAC name of methyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate (CID 73353689) is methyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate.
What is the SMILES notation for methyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The canonical SMILES for methyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate is COC(=O)Nc1ccc2c(CSc3nc(C)cc(C)n3)cc(=O)oc2c1.
What is the InChIKey of methyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
The InChIKey is BCODSVHWNGHMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-10-6-11(2)20-17(19-10)26-9-12-7-16(22)25-15-8-13(4-5-14(12)15)21-18(23)24-3/h4-8H,9H2,1-3H3,(H,21,23).
What are the key properties of methyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate?
methyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate has a molecular weight of 371.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 73353689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).