N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C25H19N3O3S2 — CID 4604629

IUPACN-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1cccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C25H19N3O3S2/c1-31-18-11-7-8-16(14-18)26-21(29)15-32-25-27-22-19-12-5-6-13-20(19)33-23(22)24(30)28(25)17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,26,29)
InChIKeyPPKGJKVCLVZFSE-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.34
Rot. Bonds6

About N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 4604629) has the molecular formula C25H19N3O3S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID4604629
Molecular FormulaC25H19N3O3S2
Molecular Weight473.58 g/mol
Exact Mass473.09
IUPAC NameN-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1cccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C25H19N3O3S2/c1-31-18-11-7-8-16(14-18)26-21(29)15-32-25-27-22-19-12-5-6-13-20(19)33-23(22)24(30)28(25)17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,26,29)
InChIKeyPPKGJKVCLVZFSE-UHFFFAOYSA-N
XLogP5.34
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4208311
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 1273470
N-(3,5-dimethoxyphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33329351
N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533099
2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 135465290
2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3503330
N-(3-chlorophenyl)-2-(6-ethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989671
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 4848126
2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 46923759
N-(3-methoxyphenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 2639350
N-(3-methoxyphenyl)-2-[[5-[(4-methylphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 50743119
4-[[2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 27905509

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 4604629) is N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is COc1cccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2-c2ccccc2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is PPKGJKVCLVZFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S2/c1-31-18-11-7-8-16(14-18)26-21(29)15-32-25-27-22-19-12-5-6-13-20(19)33-23(22)24(30)28(25)17-9-3-2-4-10-17/h2-14H,15H2,1H3,(H,26,29).
What are the key properties of N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 473.58 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4604629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).