(2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C18H12N4O2S2 — CID 8012831

IUPAC(2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)CSc2ncnc3c2oc2ccccc23)n1
InChIInChI=1S/C18H12N4O2S2/c1-10-7-25-17(22-10)12(6-19)13(23)8-26-18-16-15(20-9-21-18)11-4-2-3-5-14(11)24-16/h2-5,7,9,12H,8H2,1H3/t12-/m0/s1
InChIKeyRHYYIFFRUYPJNK-LBPRGKRZSA-N
MW380.45 g/mol
LogP4.11
Rot. Bonds5

About (2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

(2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 8012831) has the molecular formula C18H12N4O2S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID8012831
Molecular FormulaC18H12N4O2S2
Molecular Weight380.45 g/mol
Exact Mass380.04
IUPAC Name(2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)CSc2ncnc3c2oc2ccccc23)n1
InChIInChI=1S/C18H12N4O2S2/c1-10-7-25-17(22-10)12(6-19)13(23)8-26-18-16-15(20-9-21-18)11-4-2-3-5-14(11)24-16/h2-5,7,9,12H,8H2,1H3/t12-/m0/s1
InChIKeyRHYYIFFRUYPJNK-LBPRGKRZSA-N
XLogP4.11
TPSA92.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-thieno[2,3-d]pyrimidin-4-ylsulfanylbutanenitrile
CID 8950511
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 4809244
4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 17398695
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-naphthalen-2-ylsulfanyl-3-oxobutanenitrile
CID 8954690
(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41099344
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-methyl-N-propan-2-ylacetamide
CID 8665174
(2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8953573
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-oxobutanenitrile
CID 8935687
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8954290
(2R)-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8951175
(2S)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8953845
1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone
CID 2029081

Frequently Asked Questions

What is the IUPAC name of (2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of (2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 8012831) is (2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for (2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for (2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1csc([C@@H](C#N)C(=O)CSc2ncnc3c2oc2ccccc23)n1.
What is the InChIKey of (2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is RHYYIFFRUYPJNK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H12N4O2S2/c1-10-7-25-17(22-10)12(6-19)13(23)8-26-18-16-15(20-9-21-18)11-4-2-3-5-14(11)24-16/h2-5,7,9,12H,8H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
(2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 380.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 8012831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).