7,7-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile

C23H21N3OS2 — CID 2241250

IUPAC7,7-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile
SMILESCc1nc(CSc2nc3c(c(-c4ccccc4)c2C#N)C(=O)CC(C)(C)C3)cs1
InChIInChI=1S/C23H21N3OS2/c1-14-25-16(12-28-14)13-29-22-17(11-24)20(15-7-5-4-6-8-15)21-18(26-22)9-23(2,3)10-19(21)27/h4-8,12H,9-10,13H2,1-3H3
InChIKeyCBDLDXWNLCIDKH-UHFFFAOYSA-N
MW419.58 g/mol
LogP5.83
Rot. Bonds4

About 7,7-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile

7,7-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 2241250) has the molecular formula C23H21N3OS2 and a molecular weight of 419.58 g/mol. Its IUPAC name is 7,7-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile
PubChem CID2241250
Molecular FormulaC23H21N3OS2
Molecular Weight419.58 g/mol
Exact Mass419.11
IUPAC Name7,7-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile
SMILESCc1nc(CSc2nc3c(c(-c4ccccc4)c2C#N)C(=O)CC(C)(C)C3)cs1
InChIInChI=1S/C23H21N3OS2/c1-14-25-16(12-28-14)13-29-22-17(11-24)20(15-7-5-4-6-8-15)21-18(26-22)9-23(2,3)10-19(21)27/h4-8,12H,9-10,13H2,1-3H3
InChIKeyCBDLDXWNLCIDKH-UHFFFAOYSA-N
XLogP5.83
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.58
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile?
The IUPAC name of 7,7-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile (CID 2241250) is 7,7-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 7,7-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile is Cc1nc(CSc2nc3c(c(-c4ccccc4)c2C#N)C(=O)CC(C)(C)C3)cs1.
What is the InChIKey of 7,7-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile?
The InChIKey is CBDLDXWNLCIDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2/c1-14-25-16(12-28-14)13-29-22-17(11-24)20(15-7-5-4-6-8-15)21-18(26-22)9-23(2,3)10-19(21)27/h4-8,12H,9-10,13H2,1-3H3.
What are the key properties of 7,7-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile?
7,7-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 419.58 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 2241250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).