2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C31H23N7O7S2 — CID 137053384

IUPAC2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1ccc2cc(-c3cc(-c4cc(-c5cccc(O)c5)oc4-c4nnc(SCC(=O)O)[nH]4)c(-c4nnc(SCC(=O)O)[nH]4)o3)ccc21
InChIInChI=1S/C31H23N7O7S2/c1-38-8-7-15-9-17(5-6-21(15)38)23-12-20(27(45-23)29-33-31(37-35-29)47-14-25(42)43)19-11-22(16-3-2-4-18(39)10-16)44-26(19)28-32-30(36-34-28)46-13-24(40)41/h2-12,39H,13-14H2,1H3,(H,40,41)(H,42,43)(H,32,34,36)(H,33,35,37)
InChIKeyHJWWJTVWYKHDSY-UHFFFAOYSA-N
MW669.70 g/mol
LogP5.99
Rot. Bonds11

About 2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 137053384) has the molecular formula C31H23N7O7S2 and a molecular weight of 669.70 g/mol. Its IUPAC name is 2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID137053384
Molecular FormulaC31H23N7O7S2
Molecular Weight669.70 g/mol
Exact Mass669.11
IUPAC Name2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1ccc2cc(-c3cc(-c4cc(-c5cccc(O)c5)oc4-c4nnc(SCC(=O)O)[nH]4)c(-c4nnc(SCC(=O)O)[nH]4)o3)ccc21
InChIInChI=1S/C31H23N7O7S2/c1-38-8-7-15-9-17(5-6-21(15)38)23-12-20(27(45-23)29-33-31(37-35-29)47-14-25(42)43)19-11-22(16-3-2-4-18(39)10-16)44-26(19)28-32-30(36-34-28)46-13-24(40)41/h2-12,39H,13-14H2,1H3,(H,40,41)(H,42,43)(H,32,34,36)(H,33,35,37)
InChIKeyHJWWJTVWYKHDSY-UHFFFAOYSA-N
XLogP5.99
TPSA209.18 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.70
LogP ≤ 55.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 137053384) is 2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1ccc2cc(-c3cc(-c4cc(-c5cccc(O)c5)oc4-c4nnc(SCC(=O)O)[nH]4)c(-c4nnc(SCC(=O)O)[nH]4)o3)ccc21.
What is the InChIKey of 2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is HJWWJTVWYKHDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N7O7S2/c1-38-8-7-15-9-17(5-6-21(15)38)23-12-20(27(45-23)29-33-31(37-35-29)47-14-25(42)43)19-11-22(16-3-2-4-18(39)10-16)44-26(19)28-32-30(36-34-28)46-13-24(40)41/h2-12,39H,13-14H2,1H3,(H,40,41)(H,42,43)(H,32,34,36)(H,33,35,37).
What are the key properties of 2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 669.70 g/mol, XLogP of 5.99, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[2-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-(1-methylindol-5-yl)furan-3-yl]-5-(3-hydroxyphenyl)furan-2-yl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 137053384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).