1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one

C28H31N3O3S — CID 167649718

IUPAC1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one
SMILESCCCCC(=O)c1ccc(-c2ccc([C@H](C)Nc3nc(C)nc4cc(OC)c(OC)cc34)s2)cc1
InChIInChI=1S/C28H31N3O3S/c1-6-7-8-23(32)19-9-11-20(12-10-19)27-14-13-26(35-27)17(2)29-28-21-15-24(33-4)25(34-5)16-22(21)30-18(3)31-28/h9-17H,6-8H2,1-5H3,(H,29,30,31)/t17-/m0/s1
InChIKeyQJYBRJLNBUIRBY-KRWDZBQOSA-N
MW489.64 g/mol
LogP7.23
Rot. Bonds10

About 1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one

1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one (PubChem CID 167649718) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one
PubChem CID167649718
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one
SMILESCCCCC(=O)c1ccc(-c2ccc([C@H](C)Nc3nc(C)nc4cc(OC)c(OC)cc34)s2)cc1
InChIInChI=1S/C28H31N3O3S/c1-6-7-8-23(32)19-9-11-20(12-10-19)27-14-13-26(35-27)17(2)29-28-21-15-24(33-4)25(34-5)16-22(21)30-18(3)31-28/h9-17H,6-8H2,1-5H3,(H,29,30,31)/t17-/m0/s1
InChIKeyQJYBRJLNBUIRBY-KRWDZBQOSA-N
XLogP7.23
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one?
The IUPAC name of 1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one (CID 167649718) is 1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one.
What is the SMILES notation for 1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one?
The canonical SMILES for 1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one is CCCCC(=O)c1ccc(-c2ccc([C@H](C)Nc3nc(C)nc4cc(OC)c(OC)cc34)s2)cc1.
What is the InChIKey of 1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one?
The InChIKey is QJYBRJLNBUIRBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-6-7-8-23(32)19-9-11-20(12-10-19)27-14-13-26(35-27)17(2)29-28-21-15-24(33-4)25(34-5)16-22(21)30-18(3)31-28/h9-17H,6-8H2,1-5H3,(H,29,30,31)/t17-/m0/s1.
What are the key properties of 1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one?
1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one has a molecular weight of 489.64 g/mol, XLogP of 7.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(1S)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]pentan-1-one is sourced from PubChem (CID 167649718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).