3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C28H31ClN4O2S — CID 146445393

IUPAC3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1CN1CCNC[C@@H]1C
InChIInChI=1S/C28H31ClN4O2S/c1-15-9-17(29)10-20(21(15)14-32-8-7-30-12-16(32)2)19-5-6-31-22-11-18(36-25(19)22)13-33-26(34)23-24(27(33)35)28(23,3)4/h5-6,9-11,16,23-24,30H,7-8,12-14H2,1-4H3/t16-,23?,24?/m0/s1
InChIKeyNIZMTFSPFMPREP-JEACLXLTSA-N
MW523.10 g/mol
LogP4.86
Rot. Bonds5

About 3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 146445393) has the molecular formula C28H31ClN4O2S and a molecular weight of 523.10 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID146445393
Molecular FormulaC28H31ClN4O2S
Molecular Weight523.10 g/mol
Exact Mass522.19
IUPAC Name3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1CN1CCNC[C@@H]1C
InChIInChI=1S/C28H31ClN4O2S/c1-15-9-17(29)10-20(21(15)14-32-8-7-30-12-16(32)2)19-5-6-31-22-11-18(36-25(19)22)13-33-26(34)23-24(27(33)35)28(23,3)4/h5-6,9-11,16,23-24,30H,7-8,12-14H2,1-4H3/t16-,23?,24?/m0/s1
InChIKeyNIZMTFSPFMPREP-JEACLXLTSA-N
XLogP4.86
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.10
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 146445393) is 3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1CN1CCNC[C@@H]1C.
What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is NIZMTFSPFMPREP-JEACLXLTSA-N. The full InChI is InChI=1S/C28H31ClN4O2S/c1-15-9-17(29)10-20(21(15)14-32-8-7-30-12-16(32)2)19-5-6-31-22-11-18(36-25(19)22)13-33-26(34)23-24(27(33)35)28(23,3)4/h5-6,9-11,16,23-24,30H,7-8,12-14H2,1-4H3/t16-,23?,24?/m0/s1.
What are the key properties of 3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 523.10 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-3-methyl-2-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 146445393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).