3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide

C27H24ClN5O3S — CID 24954671

IUPAC3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCO)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C27H24ClN5O3S/c1-16(19-4-2-3-5-20(19)28)36-23-14-25(37-26(23)27(29)35)33-15-32-21-12-17(6-7-22(21)33)18-8-9-30-24(13-18)31-10-11-34/h2-9,12-16,34H,10-11H2,1H3,(H2,29,35)(H,30,31)/t16-/m1/s1
InChIKeyASTXNDZZOAPTNR-MRXNPFEDSA-N
MW534.04 g/mol
LogP5.45
Rot. Bonds9

About 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 24954671) has the molecular formula C27H24ClN5O3S and a molecular weight of 534.04 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide
PubChem CID24954671
Molecular FormulaC27H24ClN5O3S
Molecular Weight534.04 g/mol
Exact Mass533.13
IUPAC Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCO)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C27H24ClN5O3S/c1-16(19-4-2-3-5-20(19)28)36-23-14-25(37-26(23)27(29)35)33-15-32-21-12-17(6-7-22(21)33)18-8-9-30-24(13-18)31-10-11-34/h2-9,12-16,34H,10-11H2,1H3,(H2,29,35)(H,30,31)/t16-/m1/s1
InChIKeyASTXNDZZOAPTNR-MRXNPFEDSA-N
XLogP5.45
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.04
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide (CID 24954671) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCO)c4)ccc32)sc1C(N)=O)c1ccccc1Cl.
What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide?
The InChIKey is ASTXNDZZOAPTNR-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H24ClN5O3S/c1-16(19-4-2-3-5-20(19)28)36-23-14-25(37-26(23)27(29)35)33-15-32-21-12-17(6-7-22(21)33)18-8-9-30-24(13-18)31-10-11-34/h2-9,12-16,34H,10-11H2,1H3,(H2,29,35)(H,30,31)/t16-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide?
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 534.04 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 24954671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).