2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C28H27BrN2O4S2 — CID 18849174

IUPAC2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(-n2c(SCC(=O)c3ccc(OC)c(Br)c3)nc3sc4c(c3c2=O)CCC(C)C4)cc1
InChIInChI=1S/C28H27BrN2O4S2/c1-4-35-19-9-7-18(8-10-19)31-27(33)25-20-11-5-16(2)13-24(20)37-26(25)30-28(31)36-15-22(32)17-6-12-23(34-3)21(29)14-17/h6-10,12,14,16H,4-5,11,13,15H2,1-3H3
InChIKeyXWMZRUKUQFNDGR-UHFFFAOYSA-N
MW599.57 g/mol
LogP6.72
Rot. Bonds8

About 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 18849174) has the molecular formula C28H27BrN2O4S2 and a molecular weight of 599.57 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID18849174
Molecular FormulaC28H27BrN2O4S2
Molecular Weight599.57 g/mol
Exact Mass598.06
IUPAC Name2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(-n2c(SCC(=O)c3ccc(OC)c(Br)c3)nc3sc4c(c3c2=O)CCC(C)C4)cc1
InChIInChI=1S/C28H27BrN2O4S2/c1-4-35-19-9-7-18(8-10-19)31-27(33)25-20-11-5-16(2)13-24(20)37-26(25)30-28(31)36-15-22(32)17-6-12-23(34-3)21(29)14-17/h6-10,12,14,16H,4-5,11,13,15H2,1-3H3
InChIKeyXWMZRUKUQFNDGR-UHFFFAOYSA-N
XLogP6.72
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.57
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-7-methyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849103
2-ethylsulfanyl-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3765559
7-tert-butyl-2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849259
2-(2-hydroxypropylsulfanyl)-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5176578
N-(4-ethoxyphenyl)-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2069365
11-benzyl-4-(4-ethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849511
3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2060042
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 989858
ethyl 2-[[(7S)-7-tert-butyl-3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 41248959
11-ethyl-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849620
4-(4-ethoxyphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849805
2-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 7367509

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 18849174) is 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOc1ccc(-n2c(SCC(=O)c3ccc(OC)c(Br)c3)nc3sc4c(c3c2=O)CCC(C)C4)cc1.
What is the InChIKey of 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is XWMZRUKUQFNDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN2O4S2/c1-4-35-19-9-7-18(8-10-19)31-27(33)25-20-11-5-16(2)13-24(20)37-26(25)30-28(31)36-15-22(32)17-6-12-23(34-3)21(29)14-17/h6-10,12,14,16H,4-5,11,13,15H2,1-3H3.
What are the key properties of 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 599.57 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18849174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).