(2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol

C22H27ClN2O5S — CID 51645158

IUPAC(2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
SMILESCOCCn1c(SC[C@@H](O)COCc2ccc(OC)c(OC)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C22H27ClN2O5S/c1-27-9-8-25-19-6-5-16(23)11-18(19)24-22(25)31-14-17(26)13-30-12-15-4-7-20(28-2)21(10-15)29-3/h4-7,10-11,17,26H,8-9,12-14H2,1-3H3/t17-/m0/s1
InChIKeyYFOXJPZRTMKVNV-KRWDZBQOSA-N
MW466.99 g/mol
LogP4.02
Rot. Bonds12

About (2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol

(2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol (PubChem CID 51645158) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is (2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
PubChem CID51645158
Molecular FormulaC22H27ClN2O5S
Molecular Weight466.99 g/mol
Exact Mass466.13
IUPAC Name(2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
SMILESCOCCn1c(SC[C@@H](O)COCc2ccc(OC)c(OC)c2)nc2cc(Cl)ccc21
InChIInChI=1S/C22H27ClN2O5S/c1-27-9-8-25-19-6-5-16(23)11-18(19)24-22(25)31-14-17(26)13-30-12-15-4-7-20(28-2)21(10-15)29-3/h4-7,10-11,17,26H,8-9,12-14H2,1-3H3/t17-/m0/s1
InChIKeyYFOXJPZRTMKVNV-KRWDZBQOSA-N
XLogP4.02
TPSA74.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol?
The IUPAC name of (2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol (CID 51645158) is (2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol is COCCn1c(SC[C@@H](O)COCc2ccc(OC)c(OC)c2)nc2cc(Cl)ccc21.
What is the InChIKey of (2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol?
The InChIKey is YFOXJPZRTMKVNV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-27-9-8-25-19-6-5-16(23)11-18(19)24-22(25)31-14-17(26)13-30-12-15-4-7-20(28-2)21(10-15)29-3/h4-7,10-11,17,26H,8-9,12-14H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol?
(2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol has a molecular weight of 466.99 g/mol, XLogP of 4.02, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 51645158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).