6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

C23H26N2O3S — CID 11418422

IUPAC6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C23H26N2O3S/c1-24(2)19(26)14-25-17-13-18(23(27)28)29-22(17)20(15-9-5-3-6-10-15)21(25)16-11-7-4-8-12-16/h4,7-8,11-13,15H,3,5-6,9-10,14H2,1-2H3,(H,27,28)
InChIKeyMLNJWPGFXYKPAF-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.20
Rot. Bonds5

About 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 11418422) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID11418422
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C23H26N2O3S/c1-24(2)19(26)14-25-17-13-18(23(27)28)29-22(17)20(15-9-5-3-6-10-15)21(25)16-11-7-4-8-12-16/h4,7-8,11-13,15H,3,5-6,9-10,14H2,1-2H3,(H,27,28)
InChIKeyMLNJWPGFXYKPAF-UHFFFAOYSA-N
XLogP5.20
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.20
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
6-(trans-4-(4-(2-(Ethyl(m-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxamido)hexanoic acid (41)
CID 124155006
4-(trans-4-(4-(2-(Ethyl(m-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxamido)butanoic acid (37)
CID 124155141
8-(trans-4-(4-(2-(Ethyl(m-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxamido)octanoic acid (42)
CID 124155142
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-(3-thienyl)indole-6-carboxylic acid
CID 10001609
4-Cyclohexyl-6-[2-(dimethylamino)-2-oxo-ethyl]-5-phenyl-thieno[2,3-b]pyrrole-2-carboxylic acid
CID 11177350
6-cyclohexyl-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11370785
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
10-[(2-Fluorophenyl)methyl]-4-(hydroxymethyl)-7-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243790
3-[(4-Methyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)-amino]-benzoic acid ethyl ester
CID 651357
3-[(4-Methyl-4H-thieno[3,2-b]pyrrole-5-carbonyl)-amino]-benzoic acid methyl ester
CID 655074

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 11418422) is 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)O)cc21.
What is the InChIKey of 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is MLNJWPGFXYKPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-24(2)19(26)14-25-17-13-18(23(27)28)29-22(17)20(15-9-5-3-6-10-15)21(25)16-11-7-4-8-12-16/h4,7-8,11-13,15H,3,5-6,9-10,14H2,1-2H3,(H,27,28).
What are the key properties of 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 410.54 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11418422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).