6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid

C25H24N2O2S — CID 11489446

IUPAC6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccccc1)n2Cc1cccnc1
InChIInChI=1S/C25H24N2O2S/c28-25(29)21-14-20-24(30-21)22(18-9-3-1-4-10-18)23(19-11-5-2-6-12-19)27(20)16-17-8-7-13-26-15-17/h2,5-8,11-15,18H,1,3-4,9-10,16H2,(H,28,29)
InChIKeyUKDVLGATRDGNIA-UHFFFAOYSA-N
MW416.55 g/mol
LogP6.56
Rot. Bonds5

About 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 11489446) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID11489446
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccccc1)n2Cc1cccnc1
InChIInChI=1S/C25H24N2O2S/c28-25(29)21-14-20-24(30-21)22(18-9-3-1-4-10-18)23(19-11-5-2-6-12-19)27(20)16-17-8-7-13-26-15-17/h2,5-8,11-15,18H,1,3-4,9-10,16H2,(H,28,29)
InChIKeyUKDVLGATRDGNIA-UHFFFAOYSA-N
XLogP6.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Cyclohexyl-4-Methyl-5-Phenyl-4h-Thieno[3,2-B]pyrrole-2-Carboxylic Acid
CID 11163587
5-Thiophen-3-ylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252996
3-[2-(4-Methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid
CID 46911331
3-[2-[(4-Methylcyclohexylidene)methyl]-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid
CID 49863000
3-(2-Pyridinyl)-6-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid
CID 1486480
3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
3-{4-[1-(5-Chloro-thiophen-2-ylmethyl)-1H-indol-3-yl]-piperidin-1-ylmethyl}-benzoic acid
CID 10205121
6-cyclohexyl-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11370785
6-Cyclohexyl-4-[2-(dimethylamino)-2-oxo-ethyl]-5-phenyl-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11418422
13-Cyclohexyl-6-[(3S)-1-isopropylpyrrolidin-3-yl]-5,6,7,8-tetrahydrothieno[2',3':4,5]pyrrolo[2,1-a][2,5]benzodiazocine-11-carboxylic acid
CID 15947331
18-cyclohexyl-9-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-16-thia-9,12-diazatetracyclo[10.6.0.02,7.013,17]octadeca-1(18),2,4,6,13(17),14-hexaene-15-carboxylic acid
CID 15947738
6-Cyclohexyl-4-[2-[(1-isopropylpyrrolidin-3-yl)-methyl-amino]-2-oxo-ethyl]-5-phenyl-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 49774009

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 11489446) is 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid is O=C(O)c1cc2c(s1)c(C1CCCCC1)c(-c1ccccc1)n2Cc1cccnc1.
What is the InChIKey of 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is UKDVLGATRDGNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c28-25(29)21-14-20-24(30-21)22(18-9-3-1-4-10-18)23(19-11-5-2-6-12-19)27(20)16-17-8-7-13-26-15-17/h2,5-8,11-15,18H,1,3-4,9-10,16H2,(H,28,29).
What are the key properties of 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 416.55 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-phenyl-4-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11489446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).