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

C22H19N3OS2 — CID 3586881

IUPAC2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCCCCn1c(SCc2ccccc2C#N)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C22H19N3OS2/c1-2-3-12-25-21(26)20-19(17-10-6-7-11-18(17)28-20)24-22(25)27-14-16-9-5-4-8-15(16)13-23/h4-11H,2-3,12,14H2,1H3
InChIKeyBBWDNLARIHDDCZ-UHFFFAOYSA-N
MW405.55 g/mol
LogP5.58
Rot. Bonds6

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

2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 3586881) has the molecular formula C22H19N3OS2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID3586881
Molecular FormulaC22H19N3OS2
Molecular Weight405.55 g/mol
Exact Mass405.10
IUPAC Name2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCCCCn1c(SCc2ccccc2C#N)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C22H19N3OS2/c1-2-3-12-25-21(26)20-19(17-10-6-7-11-18(17)28-20)24-22(25)27-14-16-9-5-4-8-15(16)13-23/h4-11H,2-3,12,14H2,1H3
InChIKeyBBWDNLARIHDDCZ-UHFFFAOYSA-N
XLogP5.58
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.55
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Benzothienopyrimidinone deriv., 14i
CID 135927923
Ethyl ({4-Oxo-3-[3-(Pyrrolidin-1-Yl)propyl]-3,4-Dihydro[1]benzothieno[3,2-D]pyrimidin-2-Yl}sulfanyl)acetate
CID 5049161
9-Allylsulfanyl-8-ethyl-5,8-dihydro-6H-11-thia-8,10-diaza-benzo[a]fluoren-7-one
CID 3138592
Benzothienopyrimidinone deriv., 14g
CID 135927922
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
{[3-(3-Methylbutyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl]thio}acetonitrile
CID 3244591
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
3-butyl-2-[(2-oxo-2-phenylethyl)sulfanyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 3586879
N-benzyl-2-{[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl]thio}acetamide
CID 6620479

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile (CID 3586881) is 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile is CCCCn1c(SCc2ccccc2C#N)nc2c(sc3ccccc32)c1=O.
What is the InChIKey of 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is BBWDNLARIHDDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS2/c1-2-3-12-25-21(26)20-19(17-10-6-7-11-18(17)28-20)24-22(25)27-14-16-9-5-4-8-15(16)13-23/h4-11H,2-3,12,14H2,1H3.
What are the key properties of 2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
2-[(3-butyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 405.55 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 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)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 3586881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).