4-bromo-N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methylbenzenesulfinamide

C17H20BrN3O3S2 — CID 142108150

IUPAC4-bromo-N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methylbenzenesulfinamide
SMILESCN(CCCn1c2c(c(=O)[nH]c1=O)CSCC2)S(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O3S2/c1-20(26(24)13-5-3-12(18)4-6-13)8-2-9-21-15-7-10-25-11-14(15)16(22)19-17(21)23/h3-6H,2,7-11H2,1H3,(H,19,22,23)
InChIKeyQLRMDZDIEPCKFH-UHFFFAOYSA-N
MW458.40 g/mol
LogP2.13
Rot. Bonds6

About 4-bromo-N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methylbenzenesulfinamide

4-bromo-N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methylbenzenesulfinamide (PubChem CID 142108150) has the molecular formula C17H20BrN3O3S2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 4-bromo-N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methylbenzenesulfinamide.

Molecular Properties

Compound Name4-bromo-N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methylbenzenesulfinamide
PubChem CID142108150
Molecular FormulaC17H20BrN3O3S2
Molecular Weight458.40 g/mol
Exact Mass457.01
IUPAC Name4-bromo-N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methylbenzenesulfinamide
SMILESCN(CCCn1c2c(c(=O)[nH]c1=O)CSCC2)S(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O3S2/c1-20(26(24)13-5-3-12(18)4-6-13)8-2-9-21-15-7-10-25-11-14(15)16(22)19-17(21)23/h3-6H,2,7-11H2,1H3,(H,19,22,23)
InChIKeyQLRMDZDIEPCKFH-UHFFFAOYSA-N
XLogP2.13
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylbenzenesulfinamide
CID 142108181
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
1-[3-(2,3-dimethyl-6-oxopiperidin-1-yl)propyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine-2,4-dione
CID 20600954
5-bromo-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-2,3-dihydrothiophene-2-sulfonamide
CID 142108174
3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(4-piperidin-1-ylphenyl)ethyl]propanamide
CID 58720712
3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-(2-oxo-2-pyridin-3-ylethyl)propanamide
CID 58720764
3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]propanamide
CID 58720734
N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N,1-dimethylimidazole-4-sulfonamide
CID 20600997
4-cyano-N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methylbenzenesulfonamide
CID 20600974
8-bromo-5-(4-chlorobutyl)-3,4-dihydro-1H-thiopyrano[4,3-b]indole
CID 176902600
3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]propanamide
CID 142140788
N-[3-(2,4-dioxo-5,6,7,8-tetrahydroquinazolin-1-yl)propyl]-N-methyl-5-pyridin-3-ylthiophene-2-sulfonamide
CID 20601020

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methylbenzenesulfinamide?
The IUPAC name of 4-bromo-N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methylbenzenesulfinamide (CID 142108150) is 4-bromo-N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methylbenzenesulfinamide.
What is the SMILES notation for 4-bromo-N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methylbenzenesulfinamide?
The canonical SMILES for 4-bromo-N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methylbenzenesulfinamide is CN(CCCn1c2c(c(=O)[nH]c1=O)CSCC2)S(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methylbenzenesulfinamide?
The InChIKey is QLRMDZDIEPCKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3S2/c1-20(26(24)13-5-3-12(18)4-6-13)8-2-9-21-15-7-10-25-11-14(15)16(22)19-17(21)23/h3-6H,2,7-11H2,1H3,(H,19,22,23).
What are the key properties of 4-bromo-N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methylbenzenesulfinamide?
4-bromo-N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methylbenzenesulfinamide has a molecular weight of 458.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)propyl]-N-methylbenzenesulfinamide is sourced from PubChem (CID 142108150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).