N-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

C23H20ClN3O3S2 — CID 46921970

IUPACN-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(Cn2c(SCC(=O)Nc3c(C)cccc3Cl)nc3ccsc3c2=O)cc1
InChIInChI=1S/C23H20ClN3O3S2/c1-14-4-3-5-17(24)20(14)26-19(28)13-32-23-25-18-10-11-31-21(18)22(29)27(23)12-15-6-8-16(30-2)9-7-15/h3-11H,12-13H2,1-2H3,(H,26,28)
InChIKeyKMOITFPZVXCFBK-UHFFFAOYSA-N
MW486.02 g/mol
LogP5.21
Rot. Bonds7

About N-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

N-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 46921970) has the molecular formula C23H20ClN3O3S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID46921970
Molecular FormulaC23H20ClN3O3S2
Molecular Weight486.02 g/mol
Exact Mass485.06
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(Cn2c(SCC(=O)Nc3c(C)cccc3Cl)nc3ccsc3c2=O)cc1
InChIInChI=1S/C23H20ClN3O3S2/c1-14-4-3-5-17(24)20(14)26-19(28)13-32-23-25-18-10-11-31-21(18)22(29)27(23)12-15-6-8-16(30-2)9-7-15/h3-11H,12-13H2,1-2H3,(H,26,28)
InChIKeyKMOITFPZVXCFBK-UHFFFAOYSA-N
XLogP5.21
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethyl-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921949
N-(2-chloro-6-methylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921777
methyl 4-[[2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 46921960
N-(2,6-dimethylphenyl)-2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921840
N-(2-ethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921933
N-butyl-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921917
N-(3,5-dimethoxyphenyl)-2-[3-[(3-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922197
N-(3-chlorophenyl)-2-[3-[(3,4-dimethylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922399
N-(3-chloro-2-methylphenyl)-2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921858
2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 46921684
methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 46921397
2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3-ethylphenyl)acetamide
CID 46921644

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 46921970) is N-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is COc1ccc(Cn2c(SCC(=O)Nc3c(C)cccc3Cl)nc3ccsc3c2=O)cc1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is KMOITFPZVXCFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S2/c1-14-4-3-5-17(24)20(14)26-19(28)13-32-23-25-18-10-11-31-21(18)22(29)27(23)12-15-6-8-16(30-2)9-7-15/h3-11H,12-13H2,1-2H3,(H,26,28).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?
N-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 486.02 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46921970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).