(2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C19H18N4O2S3 — CID 41242812

IUPAC(2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@H](C#N)C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)n1
InChIInChI=1S/C19H18N4O2S3/c1-10-3-4-15-12(5-10)6-16(28-15)17-22-23-19(25-17)27-9-14(24)13(7-20)18-21-11(2)8-26-18/h6,8,10,13H,3-5,9H2,1-2H3/t10-,13-/m1/s1
InChIKeyOYIFUBLTYBWOFX-ZWNOBZJWSA-N
MW430.58 g/mol
LogP4.66
Rot. Bonds6

About (2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

(2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 41242812) has the molecular formula C19H18N4O2S3 and a molecular weight of 430.58 g/mol. Its IUPAC name is (2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID41242812
Molecular FormulaC19H18N4O2S3
Molecular Weight430.58 g/mol
Exact Mass430.06
IUPAC Name(2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@H](C#N)C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)n1
InChIInChI=1S/C19H18N4O2S3/c1-10-3-4-15-12(5-10)6-16(28-15)17-22-23-19(25-17)27-9-14(24)13(7-20)18-21-11(2)8-26-18/h6,8,10,13H,3-5,9H2,1-2H3/t10-,13-/m1/s1
InChIKeyOYIFUBLTYBWOFX-ZWNOBZJWSA-N
XLogP4.66
TPSA92.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of (2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 41242812) is (2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for (2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for (2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)n1.
What is the InChIKey of (2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is OYIFUBLTYBWOFX-ZWNOBZJWSA-N. The full InChI is InChI=1S/C19H18N4O2S3/c1-10-3-4-15-12(5-10)6-16(28-15)17-22-23-19(25-17)27-9-14(24)13(7-20)18-21-11(2)8-26-18/h6,8,10,13H,3-5,9H2,1-2H3/t10-,13-/m1/s1.
What are the key properties of (2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
(2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 430.58 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 41242812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).