methyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate

C33H21ClFN2O2PS2 — CID 170101088

IUPACmethyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(-c3c(-c4ccsc4C#N)c4cc(P)ccc4n3Sc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C33H21ClFN2O2PS2/c1-39-33(38)21-5-11-25(28(34)16-21)19-3-2-4-20(15-19)32-31(26-13-14-41-30(26)18-36)27-17-23(40)8-12-29(27)37(32)42-24-9-6-22(35)7-10-24/h2-17H,40H2,1H3
InChIKeyKSLCNMINZVRSBF-UHFFFAOYSA-N
MW627.10 g/mol
LogP9.21
Rot. Bonds6

About methyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate

methyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate (PubChem CID 170101088) has the molecular formula C33H21ClFN2O2PS2 and a molecular weight of 627.10 g/mol. Its IUPAC name is methyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate
PubChem CID170101088
Molecular FormulaC33H21ClFN2O2PS2
Molecular Weight627.10 g/mol
Exact Mass626.05
IUPAC Namemethyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(-c3c(-c4ccsc4C#N)c4cc(P)ccc4n3Sc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C33H21ClFN2O2PS2/c1-39-33(38)21-5-11-25(28(34)16-21)19-3-2-4-20(15-19)32-31(26-13-14-41-30(26)18-36)27-17-23(40)8-12-29(27)37(32)42-24-9-6-22(35)7-10-24/h2-17H,40H2,1H3
InChIKeyKSLCNMINZVRSBF-UHFFFAOYSA-N
XLogP9.21
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.10
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[3-(2-chloro-4-methoxycarbonylphenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfanyl-5-phosphanylindol-3-yl]-3,5-dimethylpyrazole-1-carboxylate
CID 170101149
methyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate
CID 156685913
3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl]benzoic acid
CID 170099436
methyl 3-(2-cyanothiophen-3-yl)benzoate
CID 18945141
5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide
CID 170101864
2-[[5-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-3-pyridinyl]sulfanyl]acetic acid
CID 170100411
methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate
CID 167498698
methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate
CID 156685545
tert-butyl 4-(2-cyanothiophen-3-yl)benzoate
CID 18946809
methyl 3-(4-fluorophenyl)thiophene-2-carboxylate
CID 90686203
methyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate
CID 696453
methyl 3-chloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-2-(2,6-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzoate
CID 87912989

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate (CID 170101088) is methyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate is COC(=O)c1ccc(-c2cccc(-c3c(-c4ccsc4C#N)c4cc(P)ccc4n3Sc3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate?
The InChIKey is KSLCNMINZVRSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21ClFN2O2PS2/c1-39-33(38)21-5-11-25(28(34)16-21)19-3-2-4-20(15-19)32-31(26-13-14-41-30(26)18-36)27-17-23(40)8-12-29(27)37(32)42-24-9-6-22(35)7-10-24/h2-17H,40H2,1H3.
What are the key properties of methyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate?
methyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate has a molecular weight of 627.10 g/mol, XLogP of 9.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-1-(4-fluorophenyl)sulfanyl-5-phosphanylindol-2-yl]phenyl]benzoate is sourced from PubChem (CID 170101088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).