N-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

C21H16ClN3O2S2 — CID 30850347

IUPACN-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2cc(-c3ccccc3)sc2c1=O
InChIInChI=1S/C21H16ClN3O2S2/c1-25-20(27)19-16(11-17(29-19)13-5-3-2-4-6-13)24-21(25)28-12-18(26)23-15-9-7-14(22)8-10-15/h2-11H,12H2,1H3,(H,23,26)
InChIKeyJFTVYABCNPZPFE-UHFFFAOYSA-N
MW441.97 g/mol
LogP5.05
Rot. Bonds5

About N-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

N-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 30850347) has the molecular formula C21H16ClN3O2S2 and a molecular weight of 441.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID30850347
Molecular FormulaC21H16ClN3O2S2
Molecular Weight441.97 g/mol
Exact Mass441.04
IUPAC NameN-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2cc(-c3ccccc3)sc2c1=O
InChIInChI=1S/C21H16ClN3O2S2/c1-25-20(27)19-16(11-17(29-19)13-5-3-2-4-6-13)24-21(25)28-12-18(26)23-15-9-7-14(22)8-10-15/h2-11H,12H2,1H3,(H,23,26)
InChIKeyJFTVYABCNPZPFE-UHFFFAOYSA-N
XLogP5.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.97
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-bromophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 30850348
N-(3,4-dimethoxyphenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 30850325
N-(2,4-difluorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 30850344
2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 50828460
N-(4-ethoxyphenyl)-2-(3-ethyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 45498489
3-methyl-2-[(2-methylphenyl)methylsulfanyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 46384815
2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 45499349
N-(2,5-dimethylpyrazol-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 36621894
2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 23099684
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1130255
N-(3-acetamidophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33337236
N-(3-hydroxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 864135

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (CID 30850347) is N-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2cc(-c3ccccc3)sc2c1=O.
What is the InChIKey of N-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is JFTVYABCNPZPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S2/c1-25-20(27)19-16(11-17(29-19)13-5-3-2-4-6-13)24-21(25)28-12-18(26)23-15-9-7-14(22)8-10-15/h2-11H,12H2,1H3,(H,23,26).
What are the key properties of N-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
N-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 441.97 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 30850347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).