6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

C29H37N3O3S — CID 11204358

IUPAC6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3sc(C(=O)O)cc32)C1
InChIInChI=1S/C29H37N3O3S/c1-30-15-9-10-20(17-30)18-31(2)25(33)19-32-23-16-24(29(34)35)36-28(23)26(21-11-5-3-6-12-21)27(32)22-13-7-4-8-14-22/h4,7-8,13-14,16,20-21H,3,5-6,9-12,15,17-19H2,1-2H3,(H,34,35)
InChIKeyQVKOUDZMIRJOAF-UHFFFAOYSA-N
MW507.70 g/mol
LogP5.92
Rot. Bonds7

About 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 11204358) has the molecular formula C29H37N3O3S and a molecular weight of 507.70 g/mol. Its IUPAC name is 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID11204358
Molecular FormulaC29H37N3O3S
Molecular Weight507.70 g/mol
Exact Mass507.26
IUPAC Name6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3sc(C(=O)O)cc32)C1
InChIInChI=1S/C29H37N3O3S/c1-30-15-9-10-20(17-30)18-31(2)25(33)19-32-23-16-24(29(34)35)36-28(23)26(21-11-5-3-6-12-21)27(32)22-13-7-4-8-14-22/h4,7-8,13-14,16,20-21H,3,5-6,9-12,15,17-19H2,1-2H3,(H,34,35)
InChIKeyQVKOUDZMIRJOAF-UHFFFAOYSA-N
XLogP5.92
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-Cyclohexyl-4-Methyl-5-Phenyl-4h-Thieno[3,2-B]pyrrole-2-Carboxylic Acid
CID 11163587
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
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
5-[(4-benzylpiperidin-1-yl)carbonyl]-4-ethyl-4H-thieno[3,2-b]pyrrole
CID 3241693
3-Cyclohexyl-1-(2-morpholino-2-oxo-ethyl)-2-(3-thienyl)indole-6-carboxylic acid
CID 10026886
3-Cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-yl-1-piperidyl)ethyl]-2-(2-thienyl)indole-6-carboxylic acid
CID 10256099
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-(2-thienyl)indole-6-carboxylic acid
CID 11429783
2-(Benzothiophen-2-yl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]indole-6-carboxylic acid
CID 46232637

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 11204358) is 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is CN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3sc(C(=O)O)cc32)C1.
What is the InChIKey of 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is QVKOUDZMIRJOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3S/c1-30-15-9-10-20(17-30)18-31(2)25(33)19-32-23-16-24(29(34)35)36-28(23)26(21-11-5-3-6-12-21)27(32)22-13-7-4-8-14-22/h4,7-8,13-14,16,20-21H,3,5-6,9-12,15,17-19H2,1-2H3,(H,34,35).
What are the key properties of 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 507.70 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11204358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).