4-[4-(2-carboxyethenyl)phenyl]-2-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid

C25H21NO5S — CID 68912569

IUPAC4-[4-(2-carboxyethenyl)phenyl]-2-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCC(C)Oc1ccc(-c2cc3c(cc(C(=O)O)n3-c3ccc(C=CC(=O)O)cc3)s2)cc1
InChIInChI=1S/C25H21NO5S/c1-15(2)31-19-10-6-17(7-11-19)22-13-20-23(32-22)14-21(25(29)30)26(20)18-8-3-16(4-9-18)5-12-24(27)28/h3-15H,1-2H3,(H,27,28)(H,29,30)
InChIKeyBTWFRFGCRZEABC-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.94
Rot. Bonds7

About 4-[4-(2-carboxyethenyl)phenyl]-2-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid

4-[4-(2-carboxyethenyl)phenyl]-2-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 68912569) has the molecular formula C25H21NO5S and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[4-(2-carboxyethenyl)phenyl]-2-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-carboxyethenyl)phenyl]-2-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid
PubChem CID68912569
Molecular FormulaC25H21NO5S
Molecular Weight447.51 g/mol
Exact Mass447.11
IUPAC Name4-[4-(2-carboxyethenyl)phenyl]-2-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCC(C)Oc1ccc(-c2cc3c(cc(C(=O)O)n3-c3ccc(C=CC(=O)O)cc3)s2)cc1
InChIInChI=1S/C25H21NO5S/c1-15(2)31-19-10-6-17(7-11-19)22-13-20-23(32-22)14-21(25(29)30)26(20)18-8-3-16(4-9-18)5-12-24(27)28/h3-15H,1-2H3,(H,27,28)(H,29,30)
InChIKeyBTWFRFGCRZEABC-UHFFFAOYSA-N
XLogP5.94
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-but-3-en-2-yloxyphenyl)prop-2-enoic acid
CID 76942629
1-(4-propan-2-yloxyphenyl)-5-(6-propan-2-yloxy-3-pyridinyl)indole-2-carboxylic acid
CID 68718953
5-(4-propan-2-yloxyphenyl)thiophene-2-carboxylic acid
CID 28941882
5-(4-tert-butylphenyl)-1-(6-propan-2-yloxynaphthalen-2-yl)indole-2-carboxylic acid
CID 68695597
1-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 54096458
1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 11541566
propan-2-yl 3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 140807731
(E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 111560958
methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate
CID 8829761
3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enoic acid
CID 70019148
tert-butyl (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 130331817
(E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 103499693

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-carboxyethenyl)phenyl]-2-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of 4-[4-(2-carboxyethenyl)phenyl]-2-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid (CID 68912569) is 4-[4-(2-carboxyethenyl)phenyl]-2-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 4-[4-(2-carboxyethenyl)phenyl]-2-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 4-[4-(2-carboxyethenyl)phenyl]-2-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid is CC(C)Oc1ccc(-c2cc3c(cc(C(=O)O)n3-c3ccc(C=CC(=O)O)cc3)s2)cc1.
What is the InChIKey of 4-[4-(2-carboxyethenyl)phenyl]-2-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is BTWFRFGCRZEABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5S/c1-15(2)31-19-10-6-17(7-11-19)22-13-20-23(32-22)14-21(25(29)30)26(20)18-8-3-16(4-9-18)5-12-24(27)28/h3-15H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 4-[4-(2-carboxyethenyl)phenyl]-2-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid?
4-[4-(2-carboxyethenyl)phenyl]-2-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid has a molecular weight of 447.51 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-carboxyethenyl)phenyl]-2-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 68912569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).