2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol

C22H16Cl2N4OS2 — CID 5132131

IUPAC2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol
SMILESOCCn1c(CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)nc2ccc(Cl)cc21
InChIInChI=1S/C22H16Cl2N4OS2/c23-14-3-1-13(2-4-14)16-10-30-21-20(16)22(26-12-25-21)31-11-19-27-17-6-5-15(24)9-18(17)28(19)7-8-29/h1-6,9-10,12,29H,7-8,11H2
InChIKeyKALHDWQNDNMQBU-UHFFFAOYSA-N
MW487.44 g/mol
LogP6.30
Rot. Bonds6

About 2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol

2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol (PubChem CID 5132131) has the molecular formula C22H16Cl2N4OS2 and a molecular weight of 487.44 g/mol. Its IUPAC name is 2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol
PubChem CID5132131
Molecular FormulaC22H16Cl2N4OS2
Molecular Weight487.44 g/mol
Exact Mass486.01
IUPAC Name2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol
SMILESOCCn1c(CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)nc2ccc(Cl)cc21
InChIInChI=1S/C22H16Cl2N4OS2/c23-14-3-1-13(2-4-14)16-10-30-21-20(16)22(26-12-25-21)31-11-19-27-17-6-5-15(24)9-18(17)28(19)7-8-29/h1-6,9-10,12,29H,7-8,11H2
InChIKeyKALHDWQNDNMQBU-UHFFFAOYSA-N
XLogP6.30
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine
CID 3803734
2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol
CID 8544229
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 1176298
2-[6-chloro-2-(4-chlorophenyl)benzimidazol-1-yl]ethanol
CID 10638406
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-phenylacetamide
CID 1075053
2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 16571414
ethyl 3-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 51355954
2-[6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzimidazol-1-yl]ethanol
CID 7995972
2-[6-chloro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol
CID 4883267
6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 39967246
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-(2-methoxyphenyl)ethanone
CID 3390436
2-[6-chloro-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]benzimidazol-1-yl]ethanol
CID 4832651

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol?
The IUPAC name of 2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol (CID 5132131) is 2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol?
The canonical SMILES for 2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol is OCCn1c(CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)nc2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol?
The InChIKey is KALHDWQNDNMQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4OS2/c23-14-3-1-13(2-4-14)16-10-30-21-20(16)22(26-12-25-21)31-11-19-27-17-6-5-15(24)9-18(17)28(19)7-8-29/h1-6,9-10,12,29H,7-8,11H2.
What are the key properties of 2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol?
2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol has a molecular weight of 487.44 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol is sourced from PubChem (CID 5132131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).