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

C19H22N4O2S2 — CID 5049063

IUPAC2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1
InChIInChI=1S/C19H22N4O2S2/c20-15(24)12-26-19-21-16-13-6-1-2-7-14(13)27-17(16)18(25)23(19)11-5-10-22-8-3-4-9-22/h1-2,6-7H,3-5,8-12H2,(H2,20,24)
InChIKeyZJMCPBPYFVTJJU-UHFFFAOYSA-N
MW402.55 g/mol
LogP2.67
Rot. Bonds7

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

2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 5049063) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID5049063
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1
InChIInChI=1S/C19H22N4O2S2/c20-15(24)12-26-19-21-16-13-6-1-2-7-14(13)27-17(16)18(25)23(19)11-5-10-22-8-3-4-9-22/h1-2,6-7H,3-5,8-12H2,(H2,20,24)
InChIKeyZJMCPBPYFVTJJU-UHFFFAOYSA-N
XLogP2.67
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 5049063) is 2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is NC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1.
What is the InChIKey of 2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is ZJMCPBPYFVTJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c20-15(24)12-26-19-21-16-13-6-1-2-7-14(13)27-17(16)18(25)23(19)11-5-10-22-8-3-4-9-22/h1-2,6-7H,3-5,8-12H2,(H2,20,24).
What are the key properties of 2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 402.55 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5049063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).