sodium 2-[1-[[1-[3-[(E)-2-(2,3-difluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate

C33H32F2NNaO3S2 — CID 23685613

IUPACsodium 2-[1-[[1-[3-[(E)-2-(2,3-difluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCC(C)(O)c1ccccc1CCC(SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3sc(F)c(F)c3n2)c1.[Na+]
InChIInChI=1S/C33H33F2NO3S2.Na/c1-32(2,39)25-9-4-3-7-22(25)11-14-26(40-20-33(16-17-33)19-28(37)38)23-8-5-6-21(18-23)10-12-24-13-15-27-30(36-24)29(34)31(35)41-27;/h3-10,12-13,15,18,26,39H,11,14,16-17,19-20H2,1-2H3,(H,37,38);/q;+1/p-1/b12-10+;
InChIKeyOMLWHEQYDMUWEV-VHPXAQPISA-M
MW615.74 g/mol
LogP4.30
Rot. Bonds12

About sodium 2-[1-[[1-[3-[(E)-2-(2,3-difluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate

sodium 2-[1-[[1-[3-[(E)-2-(2,3-difluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 23685613) has the molecular formula C33H32F2NNaO3S2 and a molecular weight of 615.74 g/mol. Its IUPAC name is sodium 2-[1-[[1-[3-[(E)-2-(2,3-difluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namesodium 2-[1-[[1-[3-[(E)-2-(2,3-difluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID23685613
Molecular FormulaC33H32F2NNaO3S2
Molecular Weight615.74 g/mol
Exact Mass615.17
IUPAC Namesodium 2-[1-[[1-[3-[(E)-2-(2,3-difluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCC(C)(O)c1ccccc1CCC(SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3sc(F)c(F)c3n2)c1.[Na+]
InChIInChI=1S/C33H33F2NO3S2.Na/c1-32(2,39)25-9-4-3-7-22(25)11-14-26(40-20-33(16-17-33)19-28(37)38)23-8-5-6-21(18-23)10-12-24-13-15-27-30(36-24)29(34)31(35)41-27;/h3-10,12-13,15,18,26,39H,11,14,16-17,19-20H2,1-2H3,(H,37,38);/q;+1/p-1/b12-10+;
InChIKeyOMLWHEQYDMUWEV-VHPXAQPISA-M
XLogP4.30
TPSA73.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.74
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium 2-[1-[[1-[3-[(E)-2-(2,3-difluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[1-[[1-[3-[(E)-2-(2,3-difluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of sodium 2-[1-[[1-[3-[(E)-2-(2,3-difluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate (CID 23685613) is sodium 2-[1-[[1-[3-[(E)-2-(2,3-difluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for sodium 2-[1-[[1-[3-[(E)-2-(2,3-difluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for sodium 2-[1-[[1-[3-[(E)-2-(2,3-difluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate is CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3sc(F)c(F)c3n2)c1.[Na+].
What is the InChIKey of sodium 2-[1-[[1-[3-[(E)-2-(2,3-difluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is OMLWHEQYDMUWEV-VHPXAQPISA-M. The full InChI is InChI=1S/C33H33F2NO3S2.Na/c1-32(2,39)25-9-4-3-7-22(25)11-14-26(40-20-33(16-17-33)19-28(37)38)23-8-5-6-21(18-23)10-12-24-13-15-27-30(36-24)29(34)31(35)41-27;/h3-10,12-13,15,18,26,39H,11,14,16-17,19-20H2,1-2H3,(H,37,38);/q;+1/p-1/b12-10+;.
What are the key properties of sodium 2-[1-[[1-[3-[(E)-2-(2,3-difluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?
sodium 2-[1-[[1-[3-[(E)-2-(2,3-difluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 615.74 g/mol, XLogP of 4.30, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[1-[[1-[3-[(E)-2-(2,3-difluorothieno[3,2-b]pyridin-5-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 23685613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).