2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide

C23H20BrN3O2S2 — CID 4119835

IUPAC2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide
SMILESCCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Br)cc1)c1cccc(C)c1
InChIInChI=1S/C23H20BrN3O2S2/c1-3-26(18-6-4-5-15(2)13-18)20(28)14-31-23-25-19-11-12-30-21(19)22(29)27(23)17-9-7-16(24)8-10-17/h4-13H,3,14H2,1-2H3
InChIKeyDHYMIPVEBGXVNO-UHFFFAOYSA-N
MW514.47 g/mol
LogP5.66
Rot. Bonds6

About 2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide

2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide (PubChem CID 4119835) has the molecular formula C23H20BrN3O2S2 and a molecular weight of 514.47 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide
PubChem CID4119835
Molecular FormulaC23H20BrN3O2S2
Molecular Weight514.47 g/mol
Exact Mass513.02
IUPAC Name2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide
SMILESCCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Br)cc1)c1cccc(C)c1
InChIInChI=1S/C23H20BrN3O2S2/c1-3-26(18-6-4-5-15(2)13-18)20(28)14-31-23-25-19-11-12-30-21(19)22(29)27(23)17-9-7-16(24)8-10-17/h4-13H,3,14H2,1-2H3
InChIKeyDHYMIPVEBGXVNO-UHFFFAOYSA-N
XLogP5.66
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-fluoro-3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-(3-methylphenyl)acetamide
CID 46923880
N-ethyl-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 50927236
N-ethyl-N-(3-methylphenyl)-2-[[3-(2-methylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 5005021
3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 3586736
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 5052920
2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 50926296
N-(4-bromophenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33328805
2-[3-(3,5-difluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)-N-methylacetamide
CID 71825235
2-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 50926258
2-[3-(3-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71825269
2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
CID 53490227
N-ethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 2423267

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide (CID 4119835) is 2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide is CCN(C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Br)cc1)c1cccc(C)c1.
What is the InChIKey of 2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide?
The InChIKey is DHYMIPVEBGXVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2S2/c1-3-26(18-6-4-5-15(2)13-18)20(28)14-31-23-25-19-11-12-30-21(19)22(29)27(23)17-9-7-16(24)8-10-17/h4-13H,3,14H2,1-2H3.
What are the key properties of 2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide?
2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide has a molecular weight of 514.47 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 4119835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).