N-(5-methyl-1H-pyrazol-3-yl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C24H21N5O2S2 — CID 3627482

IUPACN-(5-methyl-1H-pyrazol-3-yl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCc2ccccc2)n[nH]1
InChIInChI=1S/C24H21N5O2S2/c1-15-13-19(28-27-15)25-20(30)14-32-24-26-21-17-9-5-6-10-18(17)33-22(21)23(31)29(24)12-11-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H2,25,27,28,30)
InChIKeyLJLNHJSVMLXHAP-UHFFFAOYSA-N
MW475.60 g/mol
LogP4.62
Rot. Bonds7

About N-(5-methyl-1H-pyrazol-3-yl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(5-methyl-1H-pyrazol-3-yl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 3627482) has the molecular formula C24H21N5O2S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is N-(5-methyl-1H-pyrazol-3-yl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1H-pyrazol-3-yl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID3627482
Molecular FormulaC24H21N5O2S2
Molecular Weight475.60 g/mol
Exact Mass475.11
IUPAC NameN-(5-methyl-1H-pyrazol-3-yl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCc2ccccc2)n[nH]1
InChIInChI=1S/C24H21N5O2S2/c1-15-13-19(28-27-15)25-20(30)14-32-24-26-21-17-9-5-6-10-18(17)33-22(21)23(31)29(24)12-11-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H2,25,27,28,30)
InChIKeyLJLNHJSVMLXHAP-UHFFFAOYSA-N
XLogP4.62
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1H-pyrazol-3-yl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-methyl-1H-pyrazol-3-yl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 3627482) is N-(5-methyl-1H-pyrazol-3-yl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-1H-pyrazol-3-yl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-1H-pyrazol-3-yl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCc2ccccc2)n[nH]1.
What is the InChIKey of N-(5-methyl-1H-pyrazol-3-yl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is LJLNHJSVMLXHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S2/c1-15-13-19(28-27-15)25-20(30)14-32-24-26-21-17-9-5-6-10-18(17)33-22(21)23(31)29(24)12-11-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H2,25,27,28,30).
What are the key properties of N-(5-methyl-1H-pyrazol-3-yl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(5-methyl-1H-pyrazol-3-yl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 475.60 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1H-pyrazol-3-yl)-2-[[4-oxo-3-(2-phenylethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3627482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).