2-[1-[[1-[3-[2-(3-chlorofuro[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

C33H34ClNO4S — CID 56974760

IUPAC2-[1-[[1-[3-[2-(3-chlorofuro[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3occ(Cl)c3n2)c1
InChIInChI=1S/C33H34ClNO4S/c1-32(2,38)26-9-4-3-7-23(26)11-15-29(40-21-33(16-17-33)19-30(36)37)24-8-5-6-22(18-24)10-12-25-13-14-28-31(35-25)27(34)20-39-28/h3-10,12-14,18,20,29,38H,11,15-17,19,21H2,1-2H3,(H,36,37)
InChIKeyLSJJQCDCIGJYBP-UHFFFAOYSA-N
MW576.16 g/mol
LogP8.54
Rot. Bonds12

About 2-[1-[[1-[3-[2-(3-chlorofuro[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[1-[3-[2-(3-chlorofuro[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 56974760) has the molecular formula C33H34ClNO4S and a molecular weight of 576.16 g/mol. Its IUPAC name is 2-[1-[[1-[3-[2-(3-chlorofuro[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-[3-[2-(3-chlorofuro[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID56974760
Molecular FormulaC33H34ClNO4S
Molecular Weight576.16 g/mol
Exact Mass575.19
IUPAC Name2-[1-[[1-[3-[2-(3-chlorofuro[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3occ(Cl)c3n2)c1
InChIInChI=1S/C33H34ClNO4S/c1-32(2,38)26-9-4-3-7-23(26)11-15-29(40-21-33(16-17-33)19-30(36)37)24-8-5-6-22(18-24)10-12-25-13-14-28-31(35-25)27(34)20-39-28/h3-10,12-14,18,20,29,38H,11,15-17,19,21H2,1-2H3,(H,36,37)
InChIKeyLSJJQCDCIGJYBP-UHFFFAOYSA-N
XLogP8.54
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.16
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[[1-[3-[2-(3-chlorofuro[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[3-[2-(3-chlorofuro[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[1-[3-[2-(3-chlorofuro[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 56974760) is 2-[1-[[1-[3-[2-(3-chlorofuro[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[1-[3-[2-(3-chlorofuro[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[1-[3-[2-(3-chlorofuro[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3occ(Cl)c3n2)c1.
What is the InChIKey of 2-[1-[[1-[3-[2-(3-chlorofuro[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is LSJJQCDCIGJYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClNO4S/c1-32(2,38)26-9-4-3-7-23(26)11-15-29(40-21-33(16-17-33)19-30(36)37)24-8-5-6-22(18-24)10-12-25-13-14-28-31(35-25)27(34)20-39-28/h3-10,12-14,18,20,29,38H,11,15-17,19,21H2,1-2H3,(H,36,37).
What are the key properties of 2-[1-[[1-[3-[2-(3-chlorofuro[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[1-[3-[2-(3-chlorofuro[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 576.16 g/mol, XLogP of 8.54, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-[3-[2-(3-chlorofuro[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 56974760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).