methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate

C31H29F4NO4S — CID 170960101

IUPACmethyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(Oc3ccc(O[C@H]4CCN(CCCF)C4)cc3)c(-c3ccc(F)cc3C(C)(F)F)sc2c1
InChIInChI=1S/C31H29F4NO4S/c1-31(34,35)26-17-20(33)5-11-24(26)29-28(25-10-4-19(30(37)38-2)16-27(25)41-29)40-22-8-6-21(7-9-22)39-23-12-15-36(18-23)14-3-13-32/h4-11,16-17,23H,3,12-15,18H2,1-2H3/t23-/m0/s1
InChIKeyHCCFRNYVPBCHQW-QHCPKHFHSA-N
MW587.64 g/mol
LogP8.21
Rot. Bonds10

About methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate

methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate (PubChem CID 170960101) has the molecular formula C31H29F4NO4S and a molecular weight of 587.64 g/mol. Its IUPAC name is methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate
PubChem CID170960101
Molecular FormulaC31H29F4NO4S
Molecular Weight587.64 g/mol
Exact Mass587.18
IUPAC Namemethyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1ccc2c(Oc3ccc(O[C@H]4CCN(CCCF)C4)cc3)c(-c3ccc(F)cc3C(C)(F)F)sc2c1
InChIInChI=1S/C31H29F4NO4S/c1-31(34,35)26-17-20(33)5-11-24(26)29-28(25-10-4-19(30(37)38-2)16-27(25)41-29)40-22-8-6-21(7-9-22)39-23-12-15-36(18-23)14-3-13-32/h4-11,16-17,23H,3,12-15,18H2,1-2H3/t23-/m0/s1
InChIKeyHCCFRNYVPBCHQW-QHCPKHFHSA-N
XLogP8.21
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate?
The IUPAC name of methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate (CID 170960101) is methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate.
What is the SMILES notation for methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate?
The canonical SMILES for methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate is COC(=O)c1ccc2c(Oc3ccc(O[C@H]4CCN(CCCF)C4)cc3)c(-c3ccc(F)cc3C(C)(F)F)sc2c1.
What is the InChIKey of methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate?
The InChIKey is HCCFRNYVPBCHQW-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H29F4NO4S/c1-31(34,35)26-17-20(33)5-11-24(26)29-28(25-10-4-19(30(37)38-2)16-27(25)41-29)40-22-8-6-21(7-9-22)39-23-12-15-36(18-23)14-3-13-32/h4-11,16-17,23H,3,12-15,18H2,1-2H3/t23-/m0/s1.
What are the key properties of methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate?
methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate has a molecular weight of 587.64 g/mol, XLogP of 8.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 170960101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).