acetylene;3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine

C35H42ClN7O2S — CID 166554956

IUPACacetylene;3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine
SMILESC#C.CC1CN(Cc2cnn(CCCN)c2)CCN1.Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C
InChIInChI=1S/C21H17ClN2O2S.C12H23N5.C2H2/c1-10-5-12(22)6-15(11(10)2)14-3-4-23-18-7-13(27-19(14)18)9-24-20(25)16-8-17(16)21(24)26;1-11-8-16(6-4-14-11)9-12-7-15-17(10-12)5-2-3-13;1-2/h3-7,16-17H,8-9H2,1-2H3;7,10-11,14H,2-6,8-9,13H2,1H3;1-2H
InChIKeyRORVZCABYZSPJO-UHFFFAOYSA-N
MW660.29 g/mol
LogP5.01
Rot. Bonds8

About acetylene;3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine

acetylene;3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine (PubChem CID 166554956) has the molecular formula C35H42ClN7O2S and a molecular weight of 660.29 g/mol. Its IUPAC name is acetylene;3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine.

Molecular Properties

Compound Nameacetylene;3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine
PubChem CID166554956
Molecular FormulaC35H42ClN7O2S
Molecular Weight660.29 g/mol
Exact Mass659.28
IUPAC Nameacetylene;3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine
SMILESC#C.CC1CN(Cc2cnn(CCCN)c2)CCN1.Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C
InChIInChI=1S/C21H17ClN2O2S.C12H23N5.C2H2/c1-10-5-12(22)6-15(11(10)2)14-3-4-23-18-7-13(27-19(14)18)9-24-20(25)16-8-17(16)21(24)26;1-11-8-16(6-4-14-11)9-12-7-15-17(10-12)5-2-3-13;1-2/h3-7,16-17H,8-9H2,1-2H3;7,10-11,14H,2-6,8-9,13H2,1H3;1-2H
InChIKeyRORVZCABYZSPJO-UHFFFAOYSA-N
XLogP5.01
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.29
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine?
The IUPAC name of acetylene;3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine (CID 166554956) is acetylene;3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine.
What is the SMILES notation for acetylene;3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine?
The canonical SMILES for acetylene;3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine is C#C.CC1CN(Cc2cnn(CCCN)c2)CCN1.Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C.
What is the InChIKey of acetylene;3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine?
The InChIKey is RORVZCABYZSPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S.C12H23N5.C2H2/c1-10-5-12(22)6-15(11(10)2)14-3-4-23-18-7-13(27-19(14)18)9-24-20(25)16-8-17(16)21(24)26;1-11-8-16(6-4-14-11)9-12-7-15-17(10-12)5-2-3-13;1-2/h3-7,16-17H,8-9H2,1-2H3;7,10-11,14H,2-6,8-9,13H2,1H3;1-2H.
What are the key properties of acetylene;3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine?
acetylene;3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine has a molecular weight of 660.29 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine is sourced from PubChem (CID 166554956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).