4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate

C68H59ClN6O6S3 — CID 159765294

IUPAC4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CS)CC1.COC(=O)CC1(CSc2ccncc2-c2ccc(C#N)c3ccccc23)CC1.N#Cc1ccc(-c2cnccc2Cl)c2ccccc12.N#Cc1ccc(-c2cnccc2SCC2(CC(=O)O)CC2)c2ccccc12
InChIInChI=1S/C23H20N2O2S.C22H18N2O2S.C16H9ClN2.C7H12O2S/c1-27-22(26)12-23(9-10-23)15-28-21-8-11-25-14-20(21)19-7-6-16(13-24)17-4-2-3-5-18(17)19;23-12-15-5-6-18(17-4-2-1-3-16(15)17)19-13-24-10-7-20(19)27-14-22(8-9-22)11-21(25)26;17-16-7-8-19-10-15(16)14-6-5-11(9-18)12-3-1-2-4-13(12)14;1-9-6(8)4-7(5-10)2-3-7/h2-8,11,14H,9-10,12,15H2,1H3;1-7,10,13H,8-9,11,14H2,(H,25,26);1-8,10H;10H,2-5H2,1H3
InChIKeyNFKNGRPTMZYFLX-UHFFFAOYSA-N
MW1187.91 g/mol
LogP16.02
Rot. Bonds16

About 4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate

4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate (PubChem CID 159765294) has the molecular formula C68H59ClN6O6S3 and a molecular weight of 1187.91 g/mol. Its IUPAC name is 4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Name4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate
PubChem CID159765294
Molecular FormulaC68H59ClN6O6S3
Molecular Weight1187.91 g/mol
Exact Mass1186.33
IUPAC Name4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CS)CC1.COC(=O)CC1(CSc2ccncc2-c2ccc(C#N)c3ccccc23)CC1.N#Cc1ccc(-c2cnccc2Cl)c2ccccc12.N#Cc1ccc(-c2cnccc2SCC2(CC(=O)O)CC2)c2ccccc12
InChIInChI=1S/C23H20N2O2S.C22H18N2O2S.C16H9ClN2.C7H12O2S/c1-27-22(26)12-23(9-10-23)15-28-21-8-11-25-14-20(21)19-7-6-16(13-24)17-4-2-3-5-18(17)19;23-12-15-5-6-18(17-4-2-1-3-16(15)17)19-13-24-10-7-20(19)27-14-22(8-9-22)11-21(25)26;17-16-7-8-19-10-15(16)14-6-5-11(9-18)12-3-1-2-4-13(12)14;1-9-6(8)4-7(5-10)2-3-7/h2-8,11,14H,9-10,12,15H2,1H3;1-7,10,13H,8-9,11,14H2,(H,25,26);1-8,10H;10H,2-5H2,1H3
InChIKeyNFKNGRPTMZYFLX-UHFFFAOYSA-N
XLogP16.02
TPSA199.94 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.91
LogP ≤ 516.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of 4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate (CID 159765294) is 4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for 4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for 4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate is COC(=O)CC1(CS)CC1.COC(=O)CC1(CSc2ccncc2-c2ccc(C#N)c3ccccc23)CC1.N#Cc1ccc(-c2cnccc2Cl)c2ccccc12.N#Cc1ccc(-c2cnccc2SCC2(CC(=O)O)CC2)c2ccccc12.
What is the InChIKey of 4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?
The InChIKey is NFKNGRPTMZYFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S.C22H18N2O2S.C16H9ClN2.C7H12O2S/c1-27-22(26)12-23(9-10-23)15-28-21-8-11-25-14-20(21)19-7-6-16(13-24)17-4-2-3-5-18(17)19;23-12-15-5-6-18(17-4-2-1-3-16(15)17)19-13-24-10-7-20(19)27-14-22(8-9-22)11-21(25)26;17-16-7-8-19-10-15(16)14-6-5-11(9-18)12-3-1-2-4-13(12)14;1-9-6(8)4-7(5-10)2-3-7/h2-8,11,14H,9-10,12,15H2,1H3;1-7,10,13H,8-9,11,14H2,(H,25,26);1-8,10H;10H,2-5H2,1H3.
What are the key properties of 4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate?
4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate has a molecular weight of 1187.91 g/mol, XLogP of 16.02, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-pyridinyl)naphthalene-1-carbonitrile;2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid;methyl 2-[1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetate;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 159765294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).