(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile

C20H17N5OS2 — CID 135581444

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile
SMILESCc1nc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c2c(C)c(C)sc2n1
InChIInChI=1S/C20H17N5OS2/c1-10-11(2)28-20-17(10)19(22-12(3)23-20)27-9-16(26)13(8-21)18-24-14-6-4-5-7-15(14)25-18/h4-7,26H,9H2,1-3H3,(H,24,25)/b16-13-
InChIKeyHUOWMBOEUYQLLD-SSZFMOIBSA-N
MW407.52 g/mol
LogP5.08
Rot. Bonds4

About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile (PubChem CID 135581444) has the molecular formula C20H17N5OS2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile
PubChem CID135581444
Molecular FormulaC20H17N5OS2
Molecular Weight407.52 g/mol
Exact Mass407.09
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile
SMILESCc1nc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c2c(C)c(C)sc2n1
InChIInChI=1S/C20H17N5OS2/c1-10-11(2)28-20-17(10)19(22-12(3)23-20)27-9-16(26)13(8-21)18-24-14-6-4-5-7-15(14)25-18/h4-7,26H,9H2,1-3H3,(H,24,25)/b16-13-
InChIKeyHUOWMBOEUYQLLD-SSZFMOIBSA-N
XLogP5.08
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]but-2-enenitrile
CID 4544358
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methylquinazolin-4-yl)sulfanylbut-2-enenitrile
CID 135417199
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile
CID 135474041
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
CID 3511394
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-quinazolin-4-ylsulfanylbut-2-enenitrile
CID 5096884
(Z)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135466338
2-(1H-benzimidazol-2-yl)-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 2376191
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(1-methylbenzimidazol-2-yl)sulfanylbut-2-enenitrile
CID 3247481
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
CID 2408162
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 135838294
2-(1H-benzimidazol-2-yl)-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 3248609
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 135745347

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile (CID 135581444) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile is Cc1nc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c2c(C)c(C)sc2n1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile?
The InChIKey is HUOWMBOEUYQLLD-SSZFMOIBSA-N. The full InChI is InChI=1S/C20H17N5OS2/c1-10-11(2)28-20-17(10)19(22-12(3)23-20)27-9-16(26)13(8-21)18-24-14-6-4-5-7-15(14)25-18/h4-7,26H,9H2,1-3H3,(H,24,25)/b16-13-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile has a molecular weight of 407.52 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile is sourced from PubChem (CID 135581444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).