4-ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

C25H31N3O3S — CID 2200441

IUPAC4-ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCCc1c(C#N)c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H31N3O3S/c1-7-17-19(13-26)24(27-20-11-25(4,5)12-21(29)23(17)20)32-14-22(30)18-10-15(2)28(16(18)3)8-9-31-6/h10H,7-9,11-12,14H2,1-6H3
InChIKeyORLKUYPOOVRDKV-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.71
Rot. Bonds8

About 4-ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

4-ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 2200441) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 4-ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
PubChem CID2200441
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name4-ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCCc1c(C#N)c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H31N3O3S/c1-7-17-19(13-26)24(27-20-11-25(4,5)12-21(29)23(17)20)32-14-22(30)18-10-15(2)28(16(18)3)8-9-31-6/h10H,7-9,11-12,14H2,1-6H3
InChIKeyORLKUYPOOVRDKV-UHFFFAOYSA-N
XLogP4.71
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The IUPAC name of 4-ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (CID 2200441) is 4-ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 4-ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is CCc1c(C#N)c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 4-ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The InChIKey is ORLKUYPOOVRDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-7-17-19(13-26)24(27-20-11-25(4,5)12-21(29)23(17)20)32-14-22(30)18-10-15(2)28(16(18)3)8-9-31-6/h10H,7-9,11-12,14H2,1-6H3.
What are the key properties of 4-ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
4-ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 453.61 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 2200441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).