2-amino-1-(4-bromophenyl)-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C26H28BrN3OS — CID 4292064

IUPAC2-amino-1-(4-bromophenyl)-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)C2c1ccc(C(C)(C)C)s1
InChIInChI=1S/C26H28BrN3OS/c1-25(2,3)21-11-10-20(32-21)22-17(14-28)24(29)30(16-8-6-15(27)7-9-16)18-12-26(4,5)13-19(31)23(18)22/h6-11,22H,12-13,29H2,1-5H3
InChIKeyROBGKTAGYHSTKN-UHFFFAOYSA-N
MW510.50 g/mol
LogP6.75
Rot. Bonds2

About 2-amino-1-(4-bromophenyl)-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(4-bromophenyl)-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4292064) has the molecular formula C26H28BrN3OS and a molecular weight of 510.50 g/mol. Its IUPAC name is 2-amino-1-(4-bromophenyl)-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-bromophenyl)-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID4292064
Molecular FormulaC26H28BrN3OS
Molecular Weight510.50 g/mol
Exact Mass509.11
IUPAC Name2-amino-1-(4-bromophenyl)-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)C2c1ccc(C(C)(C)C)s1
InChIInChI=1S/C26H28BrN3OS/c1-25(2,3)21-11-10-20(32-21)22-17(14-28)24(29)30(16-8-6-15(27)7-9-16)18-12-26(4,5)13-19(31)23(18)22/h6-11,22H,12-13,29H2,1-5H3
InChIKeyROBGKTAGYHSTKN-UHFFFAOYSA-N
XLogP6.75
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromophenyl)-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-bromophenyl)-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4292064) is 2-amino-1-(4-bromophenyl)-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-bromophenyl)-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-bromophenyl)-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(N)=C(C#N)C2c1ccc(C(C)(C)C)s1.
What is the InChIKey of 2-amino-1-(4-bromophenyl)-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is ROBGKTAGYHSTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3OS/c1-25(2,3)21-11-10-20(32-21)22-17(14-28)24(29)30(16-8-6-15(27)7-9-16)18-12-26(4,5)13-19(31)23(18)22/h6-11,22H,12-13,29H2,1-5H3.
What are the key properties of 2-amino-1-(4-bromophenyl)-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(4-bromophenyl)-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 510.50 g/mol, XLogP of 6.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-bromophenyl)-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4292064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).