2-[2-[1-[1-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]ethenylsulfanyl]ethenyl]-5-(5-methylthiophen-2-yl)thiophen-3-yl]acetic acid

C25H22O4S5 — CID 143976102

IUPAC2-[2-[1-[1-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]ethenylsulfanyl]ethenyl]-5-(5-methylthiophen-2-yl)thiophen-3-yl]acetic acid
SMILESC=CSC(=C)c1cc(CC(=O)O)c(C(=C)SC(=C)c2sc(-c3ccc(C)s3)cc2CC(=O)O)s1
InChIInChI=1S/C25H22O4S5/c1-6-30-14(3)20-9-17(11-22(26)27)24(33-20)15(4)32-16(5)25-18(12-23(28)29)10-21(34-25)19-8-7-13(2)31-19/h6-10H,1,3-5,11-12H2,2H3,(H,26,27)(H,28,29)
InChIKeyNZSZJCFSVZSWCB-UHFFFAOYSA-N
MW546.78 g/mol
LogP8.32
Rot. Bonds12

About 2-[2-[1-[1-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]ethenylsulfanyl]ethenyl]-5-(5-methylthiophen-2-yl)thiophen-3-yl]acetic acid

2-[2-[1-[1-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]ethenylsulfanyl]ethenyl]-5-(5-methylthiophen-2-yl)thiophen-3-yl]acetic acid (PubChem CID 143976102) has the molecular formula C25H22O4S5 and a molecular weight of 546.78 g/mol. Its IUPAC name is 2-[2-[1-[1-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]ethenylsulfanyl]ethenyl]-5-(5-methylthiophen-2-yl)thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[1-[1-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]ethenylsulfanyl]ethenyl]-5-(5-methylthiophen-2-yl)thiophen-3-yl]acetic acid
PubChem CID143976102
Molecular FormulaC25H22O4S5
Molecular Weight546.78 g/mol
Exact Mass546.01
IUPAC Name2-[2-[1-[1-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]ethenylsulfanyl]ethenyl]-5-(5-methylthiophen-2-yl)thiophen-3-yl]acetic acid
SMILESC=CSC(=C)c1cc(CC(=O)O)c(C(=C)SC(=C)c2sc(-c3ccc(C)s3)cc2CC(=O)O)s1
InChIInChI=1S/C25H22O4S5/c1-6-30-14(3)20-9-17(11-22(26)27)24(33-20)15(4)32-16(5)25-18(12-23(28)29)10-21(34-25)19-8-7-13(2)31-19/h6-10H,1,3-5,11-12H2,2H3,(H,26,27)(H,28,29)
InChIKeyNZSZJCFSVZSWCB-UHFFFAOYSA-N
XLogP8.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.78
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[1-[1-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]ethenylsulfanyl]ethenyl]-5-(5-methylthiophen-2-yl)thiophen-3-yl]acetic acid with MolForge

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Related Compounds

2-[2-[5-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophen-3-yl]acetic acid;ethane;methanol;propane
CID 143976137
5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene-2-carboxylic acid
CID 135215247
N-[2-(5-methylthiophen-2-yl)phenyl]prop-2-enamide
CID 166408370
3-[2-[5-[3-(2-carboxyethyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-3-yl]propanoic acid
CID 121380606
ethane;2-methyl-5-(5-methylthiophen-2-yl)thiophene
CID 91463281
2,5-bis(5-methylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014682
2-[2-[5-[3-methyl-5-(5-pyridin-3-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(5-pyridin-3-ylthiophen-2-yl)thiophen-3-yl]acetic acid
CID 90139412
2,5-bis(5-methylthiophen-2-yl)thieno[3,2-b]thiophene;ethane
CID 161142248
2-[2-[5-[5-[5-[4-(carboxymethyl)-5-[5-(5-chloro-3-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-methylthiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]acetic acid
CID 121380598
3-amino-4-methyl-5-(5-methylthiophen-2-yl)thiophene-2-carboxylic acid
CID 83034931
2-[5-[5-[5-(carboxymethyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]acetic acid
CID 67286373
2-methyl-3-(5-methylthiophen-2-yl)but-2-enoic acid
CID 79729818

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[1-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]ethenylsulfanyl]ethenyl]-5-(5-methylthiophen-2-yl)thiophen-3-yl]acetic acid?
The IUPAC name of 2-[2-[1-[1-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]ethenylsulfanyl]ethenyl]-5-(5-methylthiophen-2-yl)thiophen-3-yl]acetic acid (CID 143976102) is 2-[2-[1-[1-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]ethenylsulfanyl]ethenyl]-5-(5-methylthiophen-2-yl)thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[1-[1-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]ethenylsulfanyl]ethenyl]-5-(5-methylthiophen-2-yl)thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[2-[1-[1-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]ethenylsulfanyl]ethenyl]-5-(5-methylthiophen-2-yl)thiophen-3-yl]acetic acid is C=CSC(=C)c1cc(CC(=O)O)c(C(=C)SC(=C)c2sc(-c3ccc(C)s3)cc2CC(=O)O)s1.
What is the InChIKey of 2-[2-[1-[1-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]ethenylsulfanyl]ethenyl]-5-(5-methylthiophen-2-yl)thiophen-3-yl]acetic acid?
The InChIKey is NZSZJCFSVZSWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4S5/c1-6-30-14(3)20-9-17(11-22(26)27)24(33-20)15(4)32-16(5)25-18(12-23(28)29)10-21(34-25)19-8-7-13(2)31-19/h6-10H,1,3-5,11-12H2,2H3,(H,26,27)(H,28,29).
What are the key properties of 2-[2-[1-[1-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]ethenylsulfanyl]ethenyl]-5-(5-methylthiophen-2-yl)thiophen-3-yl]acetic acid?
2-[2-[1-[1-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]ethenylsulfanyl]ethenyl]-5-(5-methylthiophen-2-yl)thiophen-3-yl]acetic acid has a molecular weight of 546.78 g/mol, XLogP of 8.32, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[1-[3-(carboxymethyl)-5-(1-ethenylsulfanylethenyl)thiophen-2-yl]ethenylsulfanyl]ethenyl]-5-(5-methylthiophen-2-yl)thiophen-3-yl]acetic acid is sourced from PubChem (CID 143976102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).