N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methyl-2-oxochromene-6-sulfonamide

C20H21N3O6S2 — CID 10183222

IUPACN-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methyl-2-oxochromene-6-sulfonamide
SMILESCN(CCCn1c2c(c(=O)[nH]c1=O)CSCC2)S(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C20H21N3O6S2/c1-22(31(27,28)14-4-5-17-13(11-14)3-6-18(24)29-17)8-2-9-23-16-7-10-30-12-15(16)19(25)21-20(23)26/h3-6,11H,2,7-10,12H2,1H3,(H,21,25,26)
InChIKeyYCGNMCXACBSBHO-UHFFFAOYSA-N
MW463.54 g/mol
LogP1.14
Rot. Bonds6

About N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methyl-2-oxochromene-6-sulfonamide

N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methyl-2-oxochromene-6-sulfonamide (PubChem CID 10183222) has the molecular formula C20H21N3O6S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methyl-2-oxochromene-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methyl-2-oxochromene-6-sulfonamide
PubChem CID10183222
Molecular FormulaC20H21N3O6S2
Molecular Weight463.54 g/mol
Exact Mass463.09
IUPAC NameN-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methyl-2-oxochromene-6-sulfonamide
SMILESCN(CCCn1c2c(c(=O)[nH]c1=O)CSCC2)S(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C20H21N3O6S2/c1-22(31(27,28)14-4-5-17-13(11-14)3-6-18(24)29-17)8-2-9-23-16-7-10-30-12-15(16)19(25)21-20(23)26/h3-6,11H,2,7-10,12H2,1H3,(H,21,25,26)
InChIKeyYCGNMCXACBSBHO-UHFFFAOYSA-N
XLogP1.14
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-N-methyl-2-oxochromene-6-sulfonamide
CID 54879507
4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide
CID 20600974
4-bromo-N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methylbenzenesulfinamide
CID 142108150
N-methyl-2-oxo-N-(thian-4-yl)chromene-6-sulfonamide
CID 171913334
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-oxochromene-6-sulfonamide
CID 31534598
N-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide
CID 66186859
N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N,1-dimethylimidazole-4-sulfonamide
CID 20600997
N-(1-cyclopropylethyl)-N-methyl-2-oxochromene-6-sulfonamide
CID 24677974
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide
CID 31534344
1-[3-(2,3-dimethyl-6-oxopiperidin-1-yl)propyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2,4-dione
CID 20600954
6-(2-oxochromen-6-yl)sulfonylchromen-2-one
CID 15353044
5-bromo-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-2,3-dihydrothiophene-2-sulfonamide
CID 142108174

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methyl-2-oxochromene-6-sulfonamide?
The IUPAC name of N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methyl-2-oxochromene-6-sulfonamide (CID 10183222) is N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methyl-2-oxochromene-6-sulfonamide.
What is the SMILES notation for N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methyl-2-oxochromene-6-sulfonamide?
The canonical SMILES for N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methyl-2-oxochromene-6-sulfonamide is CN(CCCn1c2c(c(=O)[nH]c1=O)CSCC2)S(=O)(=O)c1ccc2oc(=O)ccc2c1.
What is the InChIKey of N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methyl-2-oxochromene-6-sulfonamide?
The InChIKey is YCGNMCXACBSBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S2/c1-22(31(27,28)14-4-5-17-13(11-14)3-6-18(24)29-17)8-2-9-23-16-7-10-30-12-15(16)19(25)21-20(23)26/h3-6,11H,2,7-10,12H2,1H3,(H,21,25,26).
What are the key properties of N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methyl-2-oxochromene-6-sulfonamide?
N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methyl-2-oxochromene-6-sulfonamide has a molecular weight of 463.54 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methyl-2-oxochromene-6-sulfonamide is sourced from PubChem (CID 10183222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).