tert-butyl-[[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbothioyl]amino]carbamic acid

C36H40Cl2FN3O3S — CID 175226957

IUPACtert-butyl-[[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbothioyl]amino]carbamic acid
SMILESCC(C)(C)N(NC(=S)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(OC2CCN(CCCF)C2)cc1)C(=O)O
InChIInChI=1S/C36H40Cl2FN3O3S/c1-36(2,3)42(35(43)44)40-34(46)25-10-14-29-24(20-25)6-4-7-31(30-15-11-26(37)21-32(30)38)33(29)23-8-12-27(13-9-23)45-28-16-19-41(22-28)18-5-17-39/h8-15,20-21,28H,4-7,16-19,22H2,1-3H3,(H,40,46)(H,43,44)
InChIKeyOXTATHMUNKHDFV-UHFFFAOYSA-N
MW684.71 g/mol
LogP9.06
Rot. Bonds8

About tert-butyl-[[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbothioyl]amino]carbamic acid

tert-butyl-[[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbothioyl]amino]carbamic acid (PubChem CID 175226957) has the molecular formula C36H40Cl2FN3O3S and a molecular weight of 684.71 g/mol. Its IUPAC name is tert-butyl-[[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbothioyl]amino]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbothioyl]amino]carbamic acid
PubChem CID175226957
Molecular FormulaC36H40Cl2FN3O3S
Molecular Weight684.71 g/mol
Exact Mass683.22
IUPAC Nametert-butyl-[[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbothioyl]amino]carbamic acid
SMILESCC(C)(C)N(NC(=S)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(OC2CCN(CCCF)C2)cc1)C(=O)O
InChIInChI=1S/C36H40Cl2FN3O3S/c1-36(2,3)42(35(43)44)40-34(46)25-10-14-29-24(20-25)6-4-7-31(30-15-11-26(37)21-32(30)38)33(29)23-8-12-27(13-9-23)45-28-16-19-41(22-28)18-5-17-39/h8-15,20-21,28H,4-7,16-19,22H2,1-3H3,(H,40,46)(H,43,44)
InChIKeyOXTATHMUNKHDFV-UHFFFAOYSA-N
XLogP9.06
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.71
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbothioyl]amino]carbamic acid?
The IUPAC name of tert-butyl-[[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbothioyl]amino]carbamic acid (CID 175226957) is tert-butyl-[[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbothioyl]amino]carbamic acid.
What is the SMILES notation for tert-butyl-[[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbothioyl]amino]carbamic acid?
The canonical SMILES for tert-butyl-[[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbothioyl]amino]carbamic acid is CC(C)(C)N(NC(=S)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(OC2CCN(CCCF)C2)cc1)C(=O)O.
What is the InChIKey of tert-butyl-[[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbothioyl]amino]carbamic acid?
The InChIKey is OXTATHMUNKHDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40Cl2FN3O3S/c1-36(2,3)42(35(43)44)40-34(46)25-10-14-29-24(20-25)6-4-7-31(30-15-11-26(37)21-32(30)38)33(29)23-8-12-27(13-9-23)45-28-16-19-41(22-28)18-5-17-39/h8-15,20-21,28H,4-7,16-19,22H2,1-3H3,(H,40,46)(H,43,44).
What are the key properties of tert-butyl-[[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbothioyl]amino]carbamic acid?
tert-butyl-[[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbothioyl]amino]carbamic acid has a molecular weight of 684.71 g/mol, XLogP of 9.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[6-(2,4-dichlorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carbothioyl]amino]carbamic acid is sourced from PubChem (CID 175226957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).