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

C16H17N3O2S2 — CID 4208316

IUPAC2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCCn1c(SCC(N)=O)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C16H17N3O2S2/c1-2-3-8-19-15(21)14-13(18-16(19)22-9-12(17)20)10-6-4-5-7-11(10)23-14/h4-7H,2-3,8-9H2,1H3,(H2,17,20)
InChIKeyWIEFMXMIAZKCEF-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.99
Rot. Bonds6

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

2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 4208316) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID4208316
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCCn1c(SCC(N)=O)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C16H17N3O2S2/c1-2-3-8-19-15(21)14-13(18-16(19)22-9-12(17)20)10-6-4-5-7-11(10)23-14/h4-7H,2-3,8-9H2,1H3,(H2,17,20)
InChIKeyWIEFMXMIAZKCEF-UHFFFAOYSA-N
XLogP2.99
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 4208316) is 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CCCCn1c(SCC(N)=O)nc2c(sc3ccccc32)c1=O.
What is the InChIKey of 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is WIEFMXMIAZKCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-2-3-8-19-15(21)14-13(18-16(19)22-9-12(17)20)10-6-4-5-7-11(10)23-14/h4-7H,2-3,8-9H2,1H3,(H2,17,20).
What are the key properties of 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 347.47 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4208316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).