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

C33H34FNO3S2 — CID 57160293

IUPAC2-[1-[[1-[3-[2-(2-fluorothieno[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=Cc2ccc3sc(F)cc3n2)c1
InChIInChI=1S/C33H34FNO3S2/c1-32(2,38)26-9-4-3-7-23(26)11-14-28(39-21-33(16-17-33)20-31(36)37)24-8-5-6-22(18-24)10-12-25-13-15-29-27(35-25)19-30(34)40-29/h3-10,12-13,15,18-19,28,38H,11,14,16-17,20-21H2,1-2H3,(H,36,37)
InChIKeyPRTSNDDZNWQBTI-UHFFFAOYSA-N
MW575.77 g/mol
LogP8.50
Rot. Bonds12

About 2-[1-[[1-[3-[2-(2-fluorothieno[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-(2-fluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 57160293) has the molecular formula C33H34FNO3S2 and a molecular weight of 575.77 g/mol. Its IUPAC name is 2-[1-[[1-[3-[2-(2-fluorothieno[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-(2-fluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID57160293
Molecular FormulaC33H34FNO3S2
Molecular Weight575.77 g/mol
Exact Mass575.20
IUPAC Name2-[1-[[1-[3-[2-(2-fluorothieno[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=Cc2ccc3sc(F)cc3n2)c1
InChIInChI=1S/C33H34FNO3S2/c1-32(2,38)26-9-4-3-7-23(26)11-14-28(39-21-33(16-17-33)20-31(36)37)24-8-5-6-22(18-24)10-12-25-13-15-29-27(35-25)19-30(34)40-29/h3-10,12-13,15,18-19,28,38H,11,14,16-17,20-21H2,1-2H3,(H,36,37)
InChIKeyPRTSNDDZNWQBTI-UHFFFAOYSA-N
XLogP8.50
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.77
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[[1-[3-[2-(2-fluorothieno[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-(2-fluorothieno[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-(2-fluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 57160293) is 2-[1-[[1-[3-[2-(2-fluorothieno[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-(2-fluorothieno[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-(2-fluorothieno[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=Cc2ccc3sc(F)cc3n2)c1.
What is the InChIKey of 2-[1-[[1-[3-[2-(2-fluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is PRTSNDDZNWQBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FNO3S2/c1-32(2,38)26-9-4-3-7-23(26)11-14-28(39-21-33(16-17-33)20-31(36)37)24-8-5-6-22(18-24)10-12-25-13-15-29-27(35-25)19-30(34)40-29/h3-10,12-13,15,18-19,28,38H,11,14,16-17,20-21H2,1-2H3,(H,36,37).
What are the key properties of 2-[1-[[1-[3-[2-(2-fluorothieno[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-(2-fluorothieno[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 575.77 g/mol, XLogP of 8.50, 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-(2-fluorothieno[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 57160293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).