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

C16H16BrN3O2S2 — CID 5101357

IUPACN-(4-bromophenyl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC1Cc2nc(SCC(=O)Nc3ccc(Br)cc3)n(C)c(=O)c2S1
InChIInChI=1S/C16H16BrN3O2S2/c1-9-7-12-14(24-9)15(22)20(2)16(19-12)23-8-13(21)18-11-5-3-10(17)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,18,21)
InChIKeyNTXXQZWMBBYZBG-UHFFFAOYSA-N
MW426.36 g/mol
LogP3.31
Rot. Bonds4

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

N-(4-bromophenyl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 5101357) has the molecular formula C16H16BrN3O2S2 and a molecular weight of 426.36 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID5101357
Molecular FormulaC16H16BrN3O2S2
Molecular Weight426.36 g/mol
Exact Mass424.99
IUPAC NameN-(4-bromophenyl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC1Cc2nc(SCC(=O)Nc3ccc(Br)cc3)n(C)c(=O)c2S1
InChIInChI=1S/C16H16BrN3O2S2/c1-9-7-12-14(24-9)15(22)20(2)16(19-12)23-8-13(21)18-11-5-3-10(17)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,18,21)
InChIKeyNTXXQZWMBBYZBG-UHFFFAOYSA-N
XLogP3.31
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155145
2-Butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3403301
N-(4-bromophenyl)-2-[(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135444927
7-[(4-Bromoanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2492524
2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 3236056
2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(4-fluorophenyl)acetamide
CID 3239552
N-(2,4-difluorophenyl)-2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 3242574
2-[({5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)sulfanyl]-N-phenylacetamide
CID 20961886
N-(2-fluorophenyl)-2-({3-methyl-4-oxo-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetamide
CID 22430794
N-(3-bromophenyl)-2-[(5-ethyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetamide
CID 135413743
N-(4-bromophenyl)-2-{[5-ethyl-4-hydroxy-6-oxo-1-(prop-2-en-1-yl)-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide
CID 135444390
N-(2,4-dibromophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135519986

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 5101357) is N-(4-bromophenyl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CC1Cc2nc(SCC(=O)Nc3ccc(Br)cc3)n(C)c(=O)c2S1.
What is the InChIKey of N-(4-bromophenyl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is NTXXQZWMBBYZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2S2/c1-9-7-12-14(24-9)15(22)20(2)16(19-12)23-8-13(21)18-11-5-3-10(17)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,18,21).
What are the key properties of N-(4-bromophenyl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(4-bromophenyl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 426.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 5101357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).