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

C26H28N4O2S2 — CID 6620479

IUPACN-benzyl-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1)NCc1ccccc1
InChIInChI=1S/C26H28N4O2S2/c31-22(27-17-19-9-2-1-3-10-19)18-33-26-28-23-20-11-4-5-12-21(20)34-24(23)25(32)30(26)16-8-15-29-13-6-7-14-29/h1-5,9-12H,6-8,13-18H2,(H,27,31)
InChIKeyZLGQAMFUISSXSL-UHFFFAOYSA-N
MW492.67 g/mol
LogP4.51
Rot. Bonds9

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

N-benzyl-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 6620479) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is N-benzyl-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID6620479
Molecular FormulaC26H28N4O2S2
Molecular Weight492.67 g/mol
Exact Mass492.17
IUPAC NameN-benzyl-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1)NCc1ccccc1
InChIInChI=1S/C26H28N4O2S2/c31-22(27-17-19-9-2-1-3-10-19)18-33-26-28-23-20-11-4-5-12-21(20)34-24(23)25(32)30(26)16-8-15-29-13-6-7-14-29/h1-5,9-12H,6-8,13-18H2,(H,27,31)
InChIKeyZLGQAMFUISSXSL-UHFFFAOYSA-N
XLogP4.51
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 6620479) is N-benzyl-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-benzyl-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is ZLGQAMFUISSXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c31-22(27-17-19-9-2-1-3-10-19)18-33-26-28-23-20-11-4-5-12-21(20)34-24(23)25(32)30(26)16-8-15-29-13-6-7-14-29/h1-5,9-12H,6-8,13-18H2,(H,27,31).
What are the key properties of N-benzyl-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 492.67 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 6620479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).