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

C26H28N4O3S2 — CID 22589483

IUPACN-(4-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCN2CCCC2)cc1
InChIInChI=1S/C26H28N4O3S2/c1-33-19-11-9-18(10-12-19)27-22(31)17-34-26-28-23-20-7-2-3-8-21(20)35-24(23)25(32)30(26)16-6-15-29-13-4-5-14-29/h2-3,7-12H,4-6,13-17H2,1H3,(H,27,31)
InChIKeyGRURKXLYBKDZTH-UHFFFAOYSA-N
MW508.67 g/mol
LogP4.84
Rot. Bonds9

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

N-(4-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 22589483) has the molecular formula C26H28N4O3S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID22589483
Molecular FormulaC26H28N4O3S2
Molecular Weight508.67 g/mol
Exact Mass508.16
IUPAC NameN-(4-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCN2CCCC2)cc1
InChIInChI=1S/C26H28N4O3S2/c1-33-19-11-9-18(10-12-19)27-22(31)17-34-26-28-23-20-7-2-3-8-21(20)35-24(23)25(32)30(26)16-6-15-29-13-4-5-14-29/h2-3,7-12H,4-6,13-17H2,1H3,(H,27,31)
InChIKeyGRURKXLYBKDZTH-UHFFFAOYSA-N
XLogP4.84
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Necrostatin-5
CID 1913406
2-({3-ethyl-4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)-N-(4-methoxyphenyl)acetamide
CID 6624353
N-[(3-methoxyphenyl)methyl]-4-oxo-5-[(2-phenylacetyl)amino]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652324
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 44420428
3-(4-Ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 916362
3-(4-methoxyphenyl)-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1068846
2-({3-[2-(dimethylamino)ethyl]-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}thio)-N-(3-methoxyphenyl)acetamide
CID 16189410
2-({3-[2-(dimethylamino)ethyl]-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}thio)-N-(2-methoxyphenyl)acetamide
CID 16189411
3-(4-Methoxyphenyl)-7-phenylthieno[3,2-d]pyrimidin-4(3H)-one
CID 78320170
7-(2-Fluorophenyl)-3-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 78321115
3-(4-Methoxyphenyl)-7-(o-tolyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 78322060
3-(4-Methoxyphenyl)-7-(m-tolyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 78322062

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 22589483) is N-(4-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCN2CCCC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is GRURKXLYBKDZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S2/c1-33-19-11-9-18(10-12-19)27-22(31)17-34-26-28-23-20-7-2-3-8-21(20)35-24(23)25(32)30(26)16-6-15-29-13-4-5-14-29/h2-3,7-12H,4-6,13-17H2,1H3,(H,27,31).
What are the key properties of N-(4-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 508.67 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 22589483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).