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

C18H21N3O3S2 — CID 3516387

IUPAC2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC(C)OCCCn1c(SCC(N)=O)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C18H21N3O3S2/c1-11(2)24-9-5-8-21-17(23)16-15(20-18(21)25-10-14(19)22)12-6-3-4-7-13(12)26-16/h3-4,6-7,11H,5,8-10H2,1-2H3,(H2,19,22)
InChIKeyYLGSLSHDZNMXOA-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.00
Rot. Bonds8

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

2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 3516387) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID3516387
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC(C)OCCCn1c(SCC(N)=O)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C18H21N3O3S2/c1-11(2)24-9-5-8-21-17(23)16-15(20-18(21)25-10-14(19)22)12-6-3-4-7-13(12)26-16/h3-4,6-7,11H,5,8-10H2,1-2H3,(H2,19,22)
InChIKeyYLGSLSHDZNMXOA-UHFFFAOYSA-N
XLogP3.00
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 3516387) is 2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CC(C)OCCCn1c(SCC(N)=O)nc2c(sc3ccccc32)c1=O.
What is the InChIKey of 2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is YLGSLSHDZNMXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-11(2)24-9-5-8-21-17(23)16-15(20-18(21)25-10-14(19)22)12-6-3-4-7-13(12)26-16/h3-4,6-7,11H,5,8-10H2,1-2H3,(H2,19,22).
What are the key properties of 2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 391.52 g/mol, XLogP of 3.00, 8 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-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3516387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).