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

C17H17N3OS2 — CID 3244591

IUPAC2-[[3-(3-methylbutyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESCC(C)CCn1c(SCC#N)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C17H17N3OS2/c1-11(2)7-9-20-16(21)15-14(19-17(20)22-10-8-18)12-5-3-4-6-13(12)23-15/h3-6,11H,7,9-10H2,1-2H3
InChIKeyYCSBMWZVDGEWST-UHFFFAOYSA-N
MW343.48 g/mol
LogP4.27
Rot. Bonds5

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

2-[[3-(3-methylbutyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile (PubChem CID 3244591) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 2-[[3-(3-methylbutyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-(3-methylbutyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile
PubChem CID3244591
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name2-[[3-(3-methylbutyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile
SMILESCC(C)CCn1c(SCC#N)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C17H17N3OS2/c1-11(2)7-9-20-16(21)15-14(19-17(20)22-10-8-18)12-5-3-4-6-13(12)23-15/h3-6,11H,7,9-10H2,1-2H3
InChIKeyYCSBMWZVDGEWST-UHFFFAOYSA-N
XLogP4.27
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(3-methylbutyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile with MolForge

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Related Compounds

Ethyl ({4-Oxo-3-[3-(Pyrrolidin-1-Yl)propyl]-3,4-Dihydro[1]benzothieno[3,2-D]pyrimidin-2-Yl}sulfanyl)acetate
CID 5049161
8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 135566502
Benzothienopyrimidinone deriv., 9
CID 135927906
Benzothienopyrimidinone deriv., 11a
CID 135927912
Benzothienopyrimidinone deriv., 11b
CID 135927939
Benzothienopyrimidinone deriv., 15d
CID 135927929
3-butyl-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1566536
N-benzyl-2-[[3-(3-methoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2134800
3-butyl-2-[(2-oxo-2-phenylethyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 2247876
Ethyl {[3-(3-morpholin-4-ylpropyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl]thio}acetate
CID 3243922
2-[(2-Fluorobenzyl)sulfanyl]-3-(3-methoxypropyl)[1]benzothieno[3,2-D]pyrimidin-4(3H)-one
CID 3505511
2-{[3-(3-Isopropoxypropyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-D]pyrimidin-2-YL]sulfanyl}acetamide
CID 3516387

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methylbutyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[3-(3-methylbutyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile (CID 3244591) is 2-[[3-(3-methylbutyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-(3-methylbutyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-(3-methylbutyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile is CC(C)CCn1c(SCC#N)nc2c(sc3ccccc32)c1=O.
What is the InChIKey of 2-[[3-(3-methylbutyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
The InChIKey is YCSBMWZVDGEWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-11(2)7-9-20-16(21)15-14(19-17(20)22-10-8-18)12-5-3-4-6-13(12)23-15/h3-6,11H,7,9-10H2,1-2H3.
What are the key properties of 2-[[3-(3-methylbutyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile?
2-[[3-(3-methylbutyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile has a molecular weight of 343.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methylbutyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3244591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).