3-[4-[[2-methyl-3-[2-methyl-4-(1-oxothian-4-yl)oxyphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]propanoic acid

C31H32O5S2 — CID 145384668

IUPAC3-[4-[[2-methyl-3-[2-methyl-4-(1-oxothian-4-yl)oxyphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]propanoic acid
SMILESCc1cc(OC2CCS(=O)CC2)ccc1-c1c(C)sc2ccc(COc3ccc(CCC(=O)O)cc3)cc12
InChIInChI=1S/C31H32O5S2/c1-20-17-26(36-25-13-15-38(34)16-14-25)9-10-27(20)31-21(2)37-29-11-5-23(18-28(29)31)19-35-24-7-3-22(4-8-24)6-12-30(32)33/h3-5,7-11,17-18,25H,6,12-16,19H2,1-2H3,(H,32,33)
InChIKeyWZJGKIWAZYZIJQ-UHFFFAOYSA-N
MW548.73 g/mol
LogP7.07
Rot. Bonds9

About 3-[4-[[2-methyl-3-[2-methyl-4-(1-oxothian-4-yl)oxyphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]propanoic acid

3-[4-[[2-methyl-3-[2-methyl-4-(1-oxothian-4-yl)oxyphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 145384668) has the molecular formula C31H32O5S2 and a molecular weight of 548.73 g/mol. Its IUPAC name is 3-[4-[[2-methyl-3-[2-methyl-4-(1-oxothian-4-yl)oxyphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-methyl-3-[2-methyl-4-(1-oxothian-4-yl)oxyphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]propanoic acid
PubChem CID145384668
Molecular FormulaC31H32O5S2
Molecular Weight548.73 g/mol
Exact Mass548.17
IUPAC Name3-[4-[[2-methyl-3-[2-methyl-4-(1-oxothian-4-yl)oxyphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]propanoic acid
SMILESCc1cc(OC2CCS(=O)CC2)ccc1-c1c(C)sc2ccc(COc3ccc(CCC(=O)O)cc3)cc12
InChIInChI=1S/C31H32O5S2/c1-20-17-26(36-25-13-15-38(34)16-14-25)9-10-27(20)31-21(2)37-29-11-5-23(18-28(29)31)19-35-24-7-3-22(4-8-24)6-12-30(32)33/h3-5,7-11,17-18,25H,6,12-16,19H2,1-2H3,(H,32,33)
InChIKeyWZJGKIWAZYZIJQ-UHFFFAOYSA-N
XLogP7.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-methyl-3-[2-methyl-4-(1-oxothian-4-yl)oxyphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-methyl-3-[2-methyl-4-(1-oxothian-4-yl)oxyphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]propanoic acid (CID 145384668) is 3-[4-[[2-methyl-3-[2-methyl-4-(1-oxothian-4-yl)oxyphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-methyl-3-[2-methyl-4-(1-oxothian-4-yl)oxyphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-methyl-3-[2-methyl-4-(1-oxothian-4-yl)oxyphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]propanoic acid is Cc1cc(OC2CCS(=O)CC2)ccc1-c1c(C)sc2ccc(COc3ccc(CCC(=O)O)cc3)cc12.
What is the InChIKey of 3-[4-[[2-methyl-3-[2-methyl-4-(1-oxothian-4-yl)oxyphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]propanoic acid?
The InChIKey is WZJGKIWAZYZIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O5S2/c1-20-17-26(36-25-13-15-38(34)16-14-25)9-10-27(20)31-21(2)37-29-11-5-23(18-28(29)31)19-35-24-7-3-22(4-8-24)6-12-30(32)33/h3-5,7-11,17-18,25H,6,12-16,19H2,1-2H3,(H,32,33).
What are the key properties of 3-[4-[[2-methyl-3-[2-methyl-4-(1-oxothian-4-yl)oxyphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]propanoic acid?
3-[4-[[2-methyl-3-[2-methyl-4-(1-oxothian-4-yl)oxyphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 548.73 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-methyl-3-[2-methyl-4-(1-oxothian-4-yl)oxyphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 145384668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).