3-[(benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

C29H32N2O3S — CID 11167709

IUPAC3-[(benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOCn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)O)c(CNCc3ccccc3)c21
InChIInChI=1S/C29H32N2O3S/c1-34-19-31-25(22-15-9-4-10-16-22)24(21-13-7-3-8-14-21)28-26(31)23(27(35-28)29(32)33)18-30-17-20-11-5-2-6-12-20/h2,4-6,9-12,15-16,21,30H,3,7-8,13-14,17-19H2,1H3,(H,32,33)
InChIKeyZQWQDKJZNSFUNM-UHFFFAOYSA-N
MW488.65 g/mol
LogP7.01
Rot. Bonds9

About 3-[(benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

3-[(benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 11167709) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is 3-[(benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID11167709
Molecular FormulaC29H32N2O3S
Molecular Weight488.65 g/mol
Exact Mass488.21
IUPAC Name3-[(benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOCn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)O)c(CNCc3ccccc3)c21
InChIInChI=1S/C29H32N2O3S/c1-34-19-31-25(22-15-9-4-10-16-22)24(21-13-7-3-8-14-21)28-26(31)23(27(35-28)29(32)33)18-30-17-20-11-5-2-6-12-20/h2,4-6,9-12,15-16,21,30H,3,7-8,13-14,17-19H2,1H3,(H,32,33)
InChIKeyZQWQDKJZNSFUNM-UHFFFAOYSA-N
XLogP7.01
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

6-Cyclohexyl-4-Methyl-5-Phenyl-4h-Thieno[3,2-B]pyrrole-2-Carboxylic Acid
CID 11163587
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
6-Cyclohexyl-4-[2-[(1-isopropylpyrrolidin-3-yl)-methyl-amino]-2-oxo-ethyl]-3-methyl-5-phenyl-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 49774019
6-Cyclohexyl-4-[2-[methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-[(2-methylpropylamino)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 118735402
6-Cyclohexyl-4-methyl-5-phenylthieno[3,2-b]pyrrole-2-carboxylate
CID 72199426
4-Benzyl-6-cyclohexyl-5-phenyl-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11165933
6-cyclohexyl-3-[(dimethylamino)methyl]-5-phenyl-4H-thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11199926
6-Cyclohexyl-5-phenyl-4-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11203463

Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 3-[(benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 11167709) is 3-[(benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[(benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[(benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is COCn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)O)c(CNCc3ccccc3)c21.
What is the InChIKey of 3-[(benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is ZQWQDKJZNSFUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3S/c1-34-19-31-25(22-15-9-4-10-16-22)24(21-13-7-3-8-14-21)28-26(31)23(27(35-28)29(32)33)18-30-17-20-11-5-2-6-12-20/h2,4-6,9-12,15-16,21,30H,3,7-8,13-14,17-19H2,1H3,(H,32,33).
What are the key properties of 3-[(benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
3-[(benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 488.65 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)methyl]-6-cyclohexyl-4-(methoxymethyl)-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11167709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).