3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide

C24H22ClN5O2S — CID 67435720

IUPAC3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccc(C#N)cn23)sc1C(N)=O)c1ccc(CN(C)C)cc1Cl
InChIInChI=1S/C24H22ClN5O2S/c1-14(17-6-4-15(8-18(17)25)12-29(2)3)32-20-9-21(33-23(20)24(27)31)19-11-28-22-7-5-16(10-26)13-30(19)22/h4-9,11,13-14H,12H2,1-3H3,(H2,27,31)/t14-/m1/s1
InChIKeyPDUQDIWMDWKFBL-CQSZACIVSA-N
MW479.99 g/mol
LogP4.89
Rot. Bonds7

About 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide

3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide (PubChem CID 67435720) has the molecular formula C24H22ClN5O2S and a molecular weight of 479.99 g/mol. Its IUPAC name is 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide
PubChem CID67435720
Molecular FormulaC24H22ClN5O2S
Molecular Weight479.99 g/mol
Exact Mass479.12
IUPAC Name3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-c2cnc3ccc(C#N)cn23)sc1C(N)=O)c1ccc(CN(C)C)cc1Cl
InChIInChI=1S/C24H22ClN5O2S/c1-14(17-6-4-15(8-18(17)25)12-29(2)3)32-20-9-21(33-23(20)24(27)31)19-11-28-22-7-5-16(10-26)13-30(19)22/h4-9,11,13-14H,12H2,1-3H3,(H2,27,31)/t14-/m1/s1
InChIKeyPDUQDIWMDWKFBL-CQSZACIVSA-N
XLogP4.89
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide (CID 67435720) is 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide is C[C@@H](Oc1cc(-c2cnc3ccc(C#N)cn23)sc1C(N)=O)c1ccc(CN(C)C)cc1Cl.
What is the InChIKey of 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide?
The InChIKey is PDUQDIWMDWKFBL-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22ClN5O2S/c1-14(17-6-4-15(8-18(17)25)12-29(2)3)32-20-9-21(33-23(20)24(27)31)19-11-28-22-7-5-16(10-26)13-30(19)22/h4-9,11,13-14H,12H2,1-3H3,(H2,27,31)/t14-/m1/s1.
What are the key properties of 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide?
3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide has a molecular weight of 479.99 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-chloro-4-[(dimethylamino)methyl]phenyl]ethoxy]-5-(6-cyanoimidazo[1,2-a]pyridin-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 67435720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).