methyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate

C28H30ClN3O6S2 — CID 68711652

IUPACmethyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3ccc(CS(C)(=O)=O)cc32)cc1O[C@H](C)c1cccc(OC[C@@H]2CCCN2)c1Cl
InChIInChI=1S/C28H30ClN3O6S2/c1-17(20-7-4-8-23(26(20)29)37-14-19-6-5-11-30-19)38-24-13-25(39-27(24)28(33)36-2)32-16-31-21-10-9-18(12-22(21)32)15-40(3,34)35/h4,7-10,12-13,16-17,19,30H,5-6,11,14-15H2,1-3H3/t17-,19+/m1/s1
InChIKeyWLZRTVVJZGCQKM-MJGOQNOKSA-N
MW604.15 g/mol
LogP5.34
Rot. Bonds10

About methyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate

methyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate (PubChem CID 68711652) has the molecular formula C28H30ClN3O6S2 and a molecular weight of 604.15 g/mol. Its IUPAC name is methyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate
PubChem CID68711652
Molecular FormulaC28H30ClN3O6S2
Molecular Weight604.15 g/mol
Exact Mass603.13
IUPAC Namemethyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3ccc(CS(C)(=O)=O)cc32)cc1O[C@H](C)c1cccc(OC[C@@H]2CCCN2)c1Cl
InChIInChI=1S/C28H30ClN3O6S2/c1-17(20-7-4-8-23(26(20)29)37-14-19-6-5-11-30-19)38-24-13-25(39-27(24)28(33)36-2)32-16-31-21-10-9-18(12-22(21)32)15-40(3,34)35/h4,7-10,12-13,16-17,19,30H,5-6,11,14-15H2,1-3H3/t17-,19+/m1/s1
InChIKeyWLZRTVVJZGCQKM-MJGOQNOKSA-N
XLogP5.34
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.15
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate (CID 68711652) is methyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3ccc(CS(C)(=O)=O)cc32)cc1O[C@H](C)c1cccc(OC[C@@H]2CCCN2)c1Cl.
What is the InChIKey of methyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate?
The InChIKey is WLZRTVVJZGCQKM-MJGOQNOKSA-N. The full InChI is InChI=1S/C28H30ClN3O6S2/c1-17(20-7-4-8-23(26(20)29)37-14-19-6-5-11-30-19)38-24-13-25(39-27(24)28(33)36-2)32-16-31-21-10-9-18(12-22(21)32)15-40(3,34)35/h4,7-10,12-13,16-17,19,30H,5-6,11,14-15H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of methyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate?
methyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate has a molecular weight of 604.15 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-[2-chloro-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]ethoxy]-5-[6-(methylsulfonylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 68711652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).