2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate

C33H36ClN3O5S — CID 69274479

IUPAC2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate
SMILESC=C(c1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(=O)OC)s3)c2c1)C1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C33H36ClN3O5S/c1-20(2)18-41-33(39)36-14-12-23(13-15-36)21(3)24-10-11-27-28(16-24)37(19-35-27)30-17-29(31(43-30)32(38)40-5)42-22(4)25-8-6-7-9-26(25)34/h6-11,16-17,19-20,22-23H,3,12-15,18H2,1-2,4-5H3/t22-/m1/s1
InChIKeyAXMFAYYGQRATFQ-JOCHJYFZSA-N
MW622.19 g/mol
LogP8.18
Rot. Bonds9

About 2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate

2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate (PubChem CID 69274479) has the molecular formula C33H36ClN3O5S and a molecular weight of 622.19 g/mol. Its IUPAC name is 2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate
PubChem CID69274479
Molecular FormulaC33H36ClN3O5S
Molecular Weight622.19 g/mol
Exact Mass621.21
IUPAC Name2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate
SMILESC=C(c1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(=O)OC)s3)c2c1)C1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C33H36ClN3O5S/c1-20(2)18-41-33(39)36-14-12-23(13-15-36)21(3)24-10-11-27-28(16-24)37(19-35-27)30-17-29(31(43-30)32(38)40-5)42-22(4)25-8-6-7-9-26(25)34/h6-11,16-17,19-20,22-23H,3,12-15,18H2,1-2,4-5H3/t22-/m1/s1
InChIKeyAXMFAYYGQRATFQ-JOCHJYFZSA-N
XLogP8.18
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.19
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate (CID 69274479) is 2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate is C=C(c1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(=O)OC)s3)c2c1)C1CCN(C(=O)OCC(C)C)CC1.
What is the InChIKey of 2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate?
The InChIKey is AXMFAYYGQRATFQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H36ClN3O5S/c1-20(2)18-41-33(39)36-14-12-23(13-15-36)21(3)24-10-11-27-28(16-24)37(19-35-27)30-17-29(31(43-30)32(38)40-5)42-22(4)25-8-6-7-9-26(25)34/h6-11,16-17,19-20,22-23H,3,12-15,18H2,1-2,4-5H3/t22-/m1/s1.
What are the key properties of 2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate?
2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate has a molecular weight of 622.19 g/mol, XLogP of 8.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 69274479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).