N-(4-bromophenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C17H18BrN3O2S2 — CID 4186097

IUPACN-(4-bromophenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C17H18BrN3O2S2/c1-3-21-16(23)15-13(8-10(2)25-15)20-17(21)24-9-14(22)19-12-6-4-11(18)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,22)
InChIKeyOPFBADBTJZLSSE-UHFFFAOYSA-N
MW440.39 g/mol
LogP3.79
Rot. Bonds5

About N-(4-bromophenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(4-bromophenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 4186097) has the molecular formula C17H18BrN3O2S2 and a molecular weight of 440.39 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID4186097
Molecular FormulaC17H18BrN3O2S2
Molecular Weight440.39 g/mol
Exact Mass439.00
IUPAC NameN-(4-bromophenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C17H18BrN3O2S2/c1-3-21-16(23)15-13(8-10(2)25-15)20-17(21)24-9-14(22)19-12-6-4-11(18)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,22)
InChIKeyOPFBADBTJZLSSE-UHFFFAOYSA-N
XLogP3.79
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(6S)-3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7101013
N-benzyl-2-[[(6S)-3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7101081
2-[[(6S)-3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 7101007
N-(4-ethoxyphenyl)-2-[[(6S)-3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 42126735
N-cyclohexyl-2-[[(6R)-3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7098778
N-(4-chlorophenyl)-2-[[6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3638603
N-(4-butylphenyl)-2-[[3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3317505
(6R)-3-ethyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 6941000
2-[[(6R)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 42126798
N-(4-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4087465
3-ethyl-6-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4614250
2-[[(6S)-3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 42126813

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 4186097) is N-(4-bromophenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(c1=O)SC(C)C2.
What is the InChIKey of N-(4-bromophenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is OPFBADBTJZLSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2S2/c1-3-21-16(23)15-13(8-10(2)25-15)20-17(21)24-9-14(22)19-12-6-4-11(18)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,22).
What are the key properties of N-(4-bromophenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-bromophenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 440.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4186097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).