[6-chloro-2-[[(2R)-1-[5-methoxy-2-(triazol-2-yl)benzenecarbothioyl]pyrrolidin-2-yl]methyl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate

C26H27ClN6O4S — CID 174110301

IUPAC[6-chloro-2-[[(2R)-1-[5-methoxy-2-(triazol-2-yl)benzenecarbothioyl]pyrrolidin-2-yl]methyl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate
SMILESCOC(=O)OCn1c(C[C@H]2CCCN2C(=S)c2cc(OC)ccc2-n2nccn2)nc2ccc(Cl)c(C)c21
InChIInChI=1S/C26H27ClN6O4S/c1-16-20(27)7-8-21-24(16)32(15-37-26(34)36-3)23(30-21)13-17-5-4-12-31(17)25(38)19-14-18(35-2)6-9-22(19)33-28-10-11-29-33/h6-11,14,17H,4-5,12-13,15H2,1-3H3/t17-/m1/s1
InChIKeyYEXSESPUDMSLDD-QGZVFWFLSA-N
MW555.06 g/mol
LogP4.71
Rot. Bonds7

About [6-chloro-2-[[(2R)-1-[5-methoxy-2-(triazol-2-yl)benzenecarbothioyl]pyrrolidin-2-yl]methyl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate

[6-chloro-2-[[(2R)-1-[5-methoxy-2-(triazol-2-yl)benzenecarbothioyl]pyrrolidin-2-yl]methyl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate (PubChem CID 174110301) has the molecular formula C26H27ClN6O4S and a molecular weight of 555.06 g/mol. Its IUPAC name is [6-chloro-2-[[(2R)-1-[5-methoxy-2-(triazol-2-yl)benzenecarbothioyl]pyrrolidin-2-yl]methyl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[6-chloro-2-[[(2R)-1-[5-methoxy-2-(triazol-2-yl)benzenecarbothioyl]pyrrolidin-2-yl]methyl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate
PubChem CID174110301
Molecular FormulaC26H27ClN6O4S
Molecular Weight555.06 g/mol
Exact Mass554.15
IUPAC Name[6-chloro-2-[[(2R)-1-[5-methoxy-2-(triazol-2-yl)benzenecarbothioyl]pyrrolidin-2-yl]methyl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate
SMILESCOC(=O)OCn1c(C[C@H]2CCCN2C(=S)c2cc(OC)ccc2-n2nccn2)nc2ccc(Cl)c(C)c21
InChIInChI=1S/C26H27ClN6O4S/c1-16-20(27)7-8-21-24(16)32(15-37-26(34)36-3)23(30-21)13-17-5-4-12-31(17)25(38)19-14-18(35-2)6-9-22(19)33-28-10-11-29-33/h6-11,14,17H,4-5,12-13,15H2,1-3H3/t17-/m1/s1
InChIKeyYEXSESPUDMSLDD-QGZVFWFLSA-N
XLogP4.71
TPSA96.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.06
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl 2-methylpropanoate
CID 170190296
[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127697
[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118127838
[(2R,5R)-5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylmorpholin-4-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 146571694
[2-(5-chloro-1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 118128239
5-methoxy-2-(triazol-2-yl)benzoyl chloride
CID 162404582
N-(2-amino-4-methoxyphenyl)-1-[5-methyl-2-(triazol-2-yl)benzoyl]pyrrolidine-2-carboxamide
CID 118127492
[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118128275
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one
CID 119633499
[(2R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 94620742
[(1S,6R)-3-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 52915566
[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 118355332

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-[[(2R)-1-[5-methoxy-2-(triazol-2-yl)benzenecarbothioyl]pyrrolidin-2-yl]methyl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate?
The IUPAC name of [6-chloro-2-[[(2R)-1-[5-methoxy-2-(triazol-2-yl)benzenecarbothioyl]pyrrolidin-2-yl]methyl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate (CID 174110301) is [6-chloro-2-[[(2R)-1-[5-methoxy-2-(triazol-2-yl)benzenecarbothioyl]pyrrolidin-2-yl]methyl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate.
What is the SMILES notation for [6-chloro-2-[[(2R)-1-[5-methoxy-2-(triazol-2-yl)benzenecarbothioyl]pyrrolidin-2-yl]methyl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate?
The canonical SMILES for [6-chloro-2-[[(2R)-1-[5-methoxy-2-(triazol-2-yl)benzenecarbothioyl]pyrrolidin-2-yl]methyl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate is COC(=O)OCn1c(C[C@H]2CCCN2C(=S)c2cc(OC)ccc2-n2nccn2)nc2ccc(Cl)c(C)c21.
What is the InChIKey of [6-chloro-2-[[(2R)-1-[5-methoxy-2-(triazol-2-yl)benzenecarbothioyl]pyrrolidin-2-yl]methyl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate?
The InChIKey is YEXSESPUDMSLDD-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27ClN6O4S/c1-16-20(27)7-8-21-24(16)32(15-37-26(34)36-3)23(30-21)13-17-5-4-12-31(17)25(38)19-14-18(35-2)6-9-22(19)33-28-10-11-29-33/h6-11,14,17H,4-5,12-13,15H2,1-3H3/t17-/m1/s1.
What are the key properties of [6-chloro-2-[[(2R)-1-[5-methoxy-2-(triazol-2-yl)benzenecarbothioyl]pyrrolidin-2-yl]methyl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate?
[6-chloro-2-[[(2R)-1-[5-methoxy-2-(triazol-2-yl)benzenecarbothioyl]pyrrolidin-2-yl]methyl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate has a molecular weight of 555.06 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-[[(2R)-1-[5-methoxy-2-(triazol-2-yl)benzenecarbothioyl]pyrrolidin-2-yl]methyl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate is sourced from PubChem (CID 174110301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).