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

C29H27N3O5S2 — CID 3503330

IUPAC2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H27N3O5S2/c1-35-20-11-9-19(10-12-20)30-25(33)17-38-29-31-26-21-6-4-5-7-24(21)39-27(26)28(34)32(29)15-14-18-8-13-22(36-2)23(16-18)37-3/h4-13,16H,14-15,17H2,1-3H3,(H,30,33)
InChIKeyGTBBNQXIZCDSGI-UHFFFAOYSA-N
MW561.69 g/mol
LogP5.61
Rot. Bonds10

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

2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 3503330) has the molecular formula C29H27N3O5S2 and a molecular weight of 561.69 g/mol. Its IUPAC name is 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID3503330
Molecular FormulaC29H27N3O5S2
Molecular Weight561.69 g/mol
Exact Mass561.14
IUPAC Name2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H27N3O5S2/c1-35-20-11-9-19(10-12-20)30-25(33)17-38-29-31-26-21-6-4-5-7-24(21)39-27(26)28(34)32(29)15-14-18-8-13-22(36-2)23(16-18)37-3/h4-13,16H,14-15,17H2,1-3H3,(H,30,33)
InChIKeyGTBBNQXIZCDSGI-UHFFFAOYSA-N
XLogP5.61
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-cyclohexyl-2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3513990
N-(4-ethylphenyl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3627224
N-(4-methoxyphenyl)-2-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3634809
2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4208311
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 4283443
N-(2-methoxyphenyl)-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3505516
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3245246
N-(3-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4604629
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 22429988
2-[[3-(2-hydroxyethyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 15997857
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1155446
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3242940

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 3503330) is 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is GTBBNQXIZCDSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5S2/c1-35-20-11-9-19(10-12-20)30-25(33)17-38-29-31-26-21-6-4-5-7-24(21)39-27(26)28(34)32(29)15-14-18-8-13-22(36-2)23(16-18)37-3/h4-13,16H,14-15,17H2,1-3H3,(H,30,33).
What are the key properties of 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 561.69 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3503330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).