4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid

C26H32N2O4S — CID 11408757

IUPAC4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C3CCCCC3)c3sc(C(=O)O)cc3n2CC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C26H32N2O4S/c1-26(2,3)27-21(29)15-28-19-14-20(25(30)31)33-24(19)22(16-8-6-5-7-9-16)23(28)17-10-12-18(32-4)13-11-17/h10-14,16H,5-9,15H2,1-4H3,(H,27,29)(H,30,31)
InChIKeyBWGUIWZEGJZJPL-UHFFFAOYSA-N
MW468.62 g/mol
LogP6.04
Rot. Bonds6

About 4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid

4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 11408757) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID11408757
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C3CCCCC3)c3sc(C(=O)O)cc3n2CC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C26H32N2O4S/c1-26(2,3)27-21(29)15-28-19-14-20(25(30)31)33-24(19)22(16-8-6-5-7-9-16)23(28)17-10-12-18(32-4)13-11-17/h10-14,16H,5-9,15H2,1-4H3,(H,27,29)(H,30,31)
InChIKeyBWGUIWZEGJZJPL-UHFFFAOYSA-N
XLogP6.04
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(benzylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11477599
[6-cyclohexyl-5-(4-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrol-2-yl] hydrogen carbonate
CID 69365422
6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11432311
6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 159029330
5-(4-chlorophenyl)-6-cyclohexyl-4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11249722
5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 25031909
5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 123792658
methyl 17-cyclohexyl-5-methoxy-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 58679105
6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 143611877
6-cyclohexyl-5-[2-[3-(1,1-difluoroprop-2-enoxy)phenyl]quinolin-6-yl]-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 143611942
6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 25031357
5-[2-(4-methoxyphenyl)quinolin-6-yl]-4-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 69224965

Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 11408757) is 4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid is COc1ccc(-c2c(C3CCCCC3)c3sc(C(=O)O)cc3n2CC(=O)NC(C)(C)C)cc1.
What is the InChIKey of 4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is BWGUIWZEGJZJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-26(2,3)27-21(29)15-28-19-14-20(25(30)31)33-24(19)22(16-8-6-5-7-9-16)23(28)17-10-12-18(32-4)13-11-17/h10-14,16H,5-9,15H2,1-4H3,(H,27,29)(H,30,31).
What are the key properties of 4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 468.62 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11408757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).