3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate

C68H62BBrCl2N8O8S3 — CID 160876587

IUPAC3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CS)CC1.COC(=O)CC1(CSc2ccncc2-c2ccc(C#N)cc2)CC1.Clc1ccncc1Br.N#Cc1ccc(-c2cnccc2Cl)cc1.N#Cc1ccc(-c2cnccc2SCC2(CC(=O)O)CC2)cc1.N#Cc1ccc(B(O)O)cc1
InChIInChI=1S/C19H18N2O2S.C18H16N2O2S.C12H7ClN2.C7H6BNO2.C7H12O2S.C5H3BrClN/c1-23-18(22)10-19(7-8-19)13-24-17-6-9-21-12-16(17)15-4-2-14(11-20)3-5-15;19-10-13-1-3-14(4-2-13)15-11-20-8-5-16(15)23-12-18(6-7-18)9-17(21)22;13-12-5-6-15-8-11(12)10-3-1-9(7-14)2-4-10;9-5-6-1-3-7(4-2-6)8(10)11;1-9-6(8)4-7(5-10)2-3-7;6-4-3-8-2-1-5(4)7/h2-6,9,12H,7-8,10,13H2,1H3;1-5,8,11H,6-7,9,12H2,(H,21,22);1-6,8H;1-4,10-11H;10H,2-5H2,1H3;1-3H
InChIKeySMMASDFEFJHQIK-UHFFFAOYSA-N
MW1377.11 g/mol
LogP14.29
Rot. Bonds17

About 3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate

3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate (PubChem CID 160876587) has the molecular formula C68H62BBrCl2N8O8S3 and a molecular weight of 1377.11 g/mol. Its IUPAC name is 3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Name3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate
PubChem CID160876587
Molecular FormulaC68H62BBrCl2N8O8S3
Molecular Weight1377.11 g/mol
Exact Mass1374.25
IUPAC Name3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CS)CC1.COC(=O)CC1(CSc2ccncc2-c2ccc(C#N)cc2)CC1.Clc1ccncc1Br.N#Cc1ccc(-c2cnccc2Cl)cc1.N#Cc1ccc(-c2cnccc2SCC2(CC(=O)O)CC2)cc1.N#Cc1ccc(B(O)O)cc1
InChIInChI=1S/C19H18N2O2S.C18H16N2O2S.C12H7ClN2.C7H6BNO2.C7H12O2S.C5H3BrClN/c1-23-18(22)10-19(7-8-19)13-24-17-6-9-21-12-16(17)15-4-2-14(11-20)3-5-15;19-10-13-1-3-14(4-2-13)15-11-20-8-5-16(15)23-12-18(6-7-18)9-17(21)22;13-12-5-6-15-8-11(12)10-3-1-9(7-14)2-4-10;9-5-6-1-3-7(4-2-6)8(10)11;1-9-6(8)4-7(5-10)2-3-7;6-4-3-8-2-1-5(4)7/h2-6,9,12H,7-8,10,13H2,1H3;1-5,8,11H,6-7,9,12H2,(H,21,22);1-6,8H;1-4,10-11H;10H,2-5H2,1H3;1-3H
InChIKeySMMASDFEFJHQIK-UHFFFAOYSA-N
XLogP14.29
TPSA277.08 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.11
LogP ≤ 514.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of 3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate (CID 160876587) is 3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for 3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for 3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate is COC(=O)CC1(CS)CC1.COC(=O)CC1(CSc2ccncc2-c2ccc(C#N)cc2)CC1.Clc1ccncc1Br.N#Cc1ccc(-c2cnccc2Cl)cc1.N#Cc1ccc(-c2cnccc2SCC2(CC(=O)O)CC2)cc1.N#Cc1ccc(B(O)O)cc1.
What is the InChIKey of 3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?
The InChIKey is SMMASDFEFJHQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S.C18H16N2O2S.C12H7ClN2.C7H6BNO2.C7H12O2S.C5H3BrClN/c1-23-18(22)10-19(7-8-19)13-24-17-6-9-21-12-16(17)15-4-2-14(11-20)3-5-15;19-10-13-1-3-14(4-2-13)15-11-20-8-5-16(15)23-12-18(6-7-18)9-17(21)22;13-12-5-6-15-8-11(12)10-3-1-9(7-14)2-4-10;9-5-6-1-3-7(4-2-6)8(10)11;1-9-6(8)4-7(5-10)2-3-7;6-4-3-8-2-1-5(4)7/h2-6,9,12H,7-8,10,13H2,1H3;1-5,8,11H,6-7,9,12H2,(H,21,22);1-6,8H;1-4,10-11H;10H,2-5H2,1H3;1-3H.
What are the key properties of 3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?
3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate has a molecular weight of 1377.11 g/mol, XLogP of 14.29, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloropyridine;4-(4-chloro-3-pyridinyl)benzonitrile;(4-cyanophenyl)boronic acid;2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 160876587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).