2-[[5-[5-[6-[2-[4-[5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]indol-1-yl]ethoxy]-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C31H24N8O7S2 — CID 126620427

IUPAC2-[[5-[5-[6-[2-[4-[5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]indol-1-yl]ethoxy]-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(OCCn4ccc5c(-c6ccc(-c7nc(SCC(=O)O)n[nH]7)o6)cccc54)nc3)o2)n1
InChIInChI=1S/C31H24N8O7S2/c40-26(41)15-47-30-33-28(35-37-30)23-7-5-21(45-23)17-4-9-25(32-14-17)44-13-12-39-11-10-18-19(2-1-3-20(18)39)22-6-8-24(46-22)29-34-31(38-36-29)48-16-27(42)43/h1-11,14H,12-13,15-16H2,(H,40,41)(H,42,43)(H,33,35,37)(H,34,36,38)
InChIKeyKKVWHNNPWZFFNV-UHFFFAOYSA-N
MW684.72 g/mol
LogP5.56
Rot. Bonds14

About 2-[[5-[5-[6-[2-[4-[5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]indol-1-yl]ethoxy]-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[5-[6-[2-[4-[5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]indol-1-yl]ethoxy]-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 126620427) has the molecular formula C31H24N8O7S2 and a molecular weight of 684.72 g/mol. Its IUPAC name is 2-[[5-[5-[6-[2-[4-[5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]indol-1-yl]ethoxy]-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-[6-[2-[4-[5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]indol-1-yl]ethoxy]-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID126620427
Molecular FormulaC31H24N8O7S2
Molecular Weight684.72 g/mol
Exact Mass684.12
IUPAC Name2-[[5-[5-[6-[2-[4-[5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]indol-1-yl]ethoxy]-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(OCCn4ccc5c(-c6ccc(-c7nc(SCC(=O)O)n[nH]7)o6)cccc54)nc3)o2)n1
InChIInChI=1S/C31H24N8O7S2/c40-26(41)15-47-30-33-28(35-37-30)23-7-5-21(45-23)17-4-9-25(32-14-17)44-13-12-39-11-10-18-19(2-1-3-20(18)39)22-6-8-24(46-22)29-34-31(38-36-29)48-16-27(42)43/h1-11,14H,12-13,15-16H2,(H,40,41)(H,42,43)(H,33,35,37)(H,34,36,38)
InChIKeyKKVWHNNPWZFFNV-UHFFFAOYSA-N
XLogP5.56
TPSA211.07 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.72
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-[[5-[5-[6-[2-[4-[5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]indol-1-yl]ethoxy]-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[6-[2-[4-[5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]indol-1-yl]ethoxy]-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-[6-[2-[4-[5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]indol-1-yl]ethoxy]-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 126620427) is 2-[[5-[5-[6-[2-[4-[5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]indol-1-yl]ethoxy]-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[5-[6-[2-[4-[5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]indol-1-yl]ethoxy]-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-[6-[2-[4-[5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]indol-1-yl]ethoxy]-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2ccc(-c3ccc(OCCn4ccc5c(-c6ccc(-c7nc(SCC(=O)O)n[nH]7)o6)cccc54)nc3)o2)n1.
What is the InChIKey of 2-[[5-[5-[6-[2-[4-[5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]indol-1-yl]ethoxy]-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KKVWHNNPWZFFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N8O7S2/c40-26(41)15-47-30-33-28(35-37-30)23-7-5-21(45-23)17-4-9-25(32-14-17)44-13-12-39-11-10-18-19(2-1-3-20(18)39)22-6-8-24(46-22)29-34-31(38-36-29)48-16-27(42)43/h1-11,14H,12-13,15-16H2,(H,40,41)(H,42,43)(H,33,35,37)(H,34,36,38).
What are the key properties of 2-[[5-[5-[6-[2-[4-[5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]indol-1-yl]ethoxy]-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-[6-[2-[4-[5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]indol-1-yl]ethoxy]-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 684.72 g/mol, XLogP of 5.56, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[6-[2-[4-[5-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]indol-1-yl]ethoxy]-3-pyridinyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 126620427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).