2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid

C29H23NO4S2 — CID 143844026

IUPAC2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid
SMILESCc1ccc(-c2ccc(-c3cc(C(=O)O)c(-c4ccc(C5=CCC(N)C=C5)s4)cc3C(=O)O)s2)cc1
InChIInChI=1S/C29H23NO4S2/c1-16-2-4-17(5-3-16)24-10-12-26(35-24)20-14-23(29(33)34)21(15-22(20)28(31)32)27-13-11-25(36-27)18-6-8-19(30)9-7-18/h2-8,10-15,19H,9,30H2,1H3,(H,31,32)(H,33,34)
InChIKeyXKJLRCAEUTYMMA-UHFFFAOYSA-N
MW513.64 g/mol
LogP7.19
Rot. Bonds6

About 2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid

2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid (PubChem CID 143844026) has the molecular formula C29H23NO4S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid.

Molecular Properties

Compound Name2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid
PubChem CID143844026
Molecular FormulaC29H23NO4S2
Molecular Weight513.64 g/mol
Exact Mass513.11
IUPAC Name2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid
SMILESCc1ccc(-c2ccc(-c3cc(C(=O)O)c(-c4ccc(C5=CCC(N)C=C5)s4)cc3C(=O)O)s2)cc1
InChIInChI=1S/C29H23NO4S2/c1-16-2-4-17(5-3-16)24-10-12-26(35-24)20-14-23(29(33)34)21(15-22(20)28(31)32)27-13-11-25(36-27)18-6-8-19(30)9-7-18/h2-8,10-15,19H,9,30H2,1H3,(H,31,32)(H,33,34)
InChIKeyXKJLRCAEUTYMMA-UHFFFAOYSA-N
XLogP7.19
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid?
The IUPAC name of 2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid (CID 143844026) is 2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid.
What is the SMILES notation for 2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid?
The canonical SMILES for 2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid is Cc1ccc(-c2ccc(-c3cc(C(=O)O)c(-c4ccc(C5=CCC(N)C=C5)s4)cc3C(=O)O)s2)cc1.
What is the InChIKey of 2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid?
The InChIKey is XKJLRCAEUTYMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO4S2/c1-16-2-4-17(5-3-16)24-10-12-26(35-24)20-14-23(29(33)34)21(15-22(20)28(31)32)27-13-11-25(36-27)18-6-8-19(30)9-7-18/h2-8,10-15,19H,9,30H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid?
2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid has a molecular weight of 513.64 g/mol, XLogP of 7.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-aminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]-5-[5-(4-methylphenyl)thiophen-2-yl]terephthalic acid is sourced from PubChem (CID 143844026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).