(E)-2-(1H-benzimidazol-2-yl)-4-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile

C25H19N5O2S2 — CID 137266453

IUPAC(E)-2-(1H-benzimidazol-2-yl)-4-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
SMILESCCn1c(SC/C(O)=C(/C#N)c2nc3ccccc3[nH]2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C25H19N5O2S2/c1-2-30-24(32)21-17(15-8-4-3-5-9-15)13-33-23(21)29-25(30)34-14-20(31)16(12-26)22-27-18-10-6-7-11-19(18)28-22/h3-11,13,31H,2,14H2,1H3,(H,27,28)/b20-16+
InChIKeyOEZLESWHEBKUTE-CAPFRKAQSA-N
MW485.59 g/mol
LogP5.61
Rot. Bonds6

About (E)-2-(1H-benzimidazol-2-yl)-4-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-4-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile (PubChem CID 137266453) has the molecular formula C25H19N5O2S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-4-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-4-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
PubChem CID137266453
Molecular FormulaC25H19N5O2S2
Molecular Weight485.59 g/mol
Exact Mass485.10
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-4-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
SMILESCCn1c(SC/C(O)=C(/C#N)c2nc3ccccc3[nH]2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C25H19N5O2S2/c1-2-30-24(32)21-17(15-8-4-3-5-9-15)13-33-23(21)29-25(30)34-14-20(31)16(12-26)22-27-18-10-6-7-11-19(18)28-22/h3-11,13,31H,2,14H2,1H3,(H,27,28)/b20-16+
InChIKeyOEZLESWHEBKUTE-CAPFRKAQSA-N
XLogP5.61
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

methyl (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylbut-2-enoate
CID 167974925
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 4687187
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]but-2-enenitrile
CID 135934778
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enenitrile;N,N-dimethylformamide
CID 135736508
N-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 8809714
2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-pentylacetamide
CID 8809719
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 135571840
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylbut-2-enenitrile
CID 3253049
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile
CID 135474041
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbut-2-enenitrile
CID 135581444
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
CID 3511394
(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 (E)-2-(1H-benzimidazol-2-yl)-4-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-4-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile (CID 137266453) is (E)-2-(1H-benzimidazol-2-yl)-4-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-4-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-4-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile is CCn1c(SC/C(O)=C(/C#N)c2nc3ccccc3[nH]2)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-4-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile?
The InChIKey is OEZLESWHEBKUTE-CAPFRKAQSA-N. The full InChI is InChI=1S/C25H19N5O2S2/c1-2-30-24(32)21-17(15-8-4-3-5-9-15)13-33-23(21)29-25(30)34-14-20(31)16(12-26)22-27-18-10-6-7-11-19(18)28-22/h3-11,13,31H,2,14H2,1H3,(H,27,28)/b20-16+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-4-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-4-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile has a molecular weight of 485.59 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-4-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 137266453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).