6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-[4-(2-methylsulfonylethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine

C26H29N3O4S2 — CID 167649576

IUPAC6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-[4-(2-methylsulfonylethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@@H](C)c3ccc(-c4ccc(CCS(C)(=O)=O)cc4)s3)c2cc1OC
InChIInChI=1S/C26H29N3O4S2/c1-16(27-26-20-14-22(32-3)23(33-4)15-21(20)28-17(2)29-26)24-10-11-25(34-24)19-8-6-18(7-9-19)12-13-35(5,30)31/h6-11,14-16H,12-13H2,1-5H3,(H,27,28,29)/t16-/m0/s1
InChIKeyQJKPNPXNVGAJJJ-INIZCTEOSA-N
MW511.67 g/mol
LogP5.44
Rot. Bonds9

About 6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-[4-(2-methylsulfonylethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine

6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-[4-(2-methylsulfonylethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine (PubChem CID 167649576) has the molecular formula C26H29N3O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-[4-(2-methylsulfonylethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-[4-(2-methylsulfonylethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
PubChem CID167649576
Molecular FormulaC26H29N3O4S2
Molecular Weight511.67 g/mol
Exact Mass511.16
IUPAC Name6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-[4-(2-methylsulfonylethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@@H](C)c3ccc(-c4ccc(CCS(C)(=O)=O)cc4)s3)c2cc1OC
InChIInChI=1S/C26H29N3O4S2/c1-16(27-26-20-14-22(32-3)23(33-4)15-21(20)28-17(2)29-26)24-10-11-25(34-24)19-8-6-18(7-9-19)12-13-35(5,30)31/h6-11,14-16H,12-13H2,1-5H3,(H,27,28,29)/t16-/m0/s1
InChIKeyQJKPNPXNVGAJJJ-INIZCTEOSA-N
XLogP5.44
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-[4-(2-methylsulfonylethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The IUPAC name of 6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-[4-(2-methylsulfonylethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine (CID 167649576) is 6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-[4-(2-methylsulfonylethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-[4-(2-methylsulfonylethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-[4-(2-methylsulfonylethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine is COc1cc2nc(C)nc(N[C@@H](C)c3ccc(-c4ccc(CCS(C)(=O)=O)cc4)s3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-[4-(2-methylsulfonylethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The InChIKey is QJKPNPXNVGAJJJ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29N3O4S2/c1-16(27-26-20-14-22(32-3)23(33-4)15-21(20)28-17(2)29-26)24-10-11-25(34-24)19-8-6-18(7-9-19)12-13-35(5,30)31/h6-11,14-16H,12-13H2,1-5H3,(H,27,28,29)/t16-/m0/s1.
What are the key properties of 6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-[4-(2-methylsulfonylethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-[4-(2-methylsulfonylethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine has a molecular weight of 511.67 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-[4-(2-methylsulfonylethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 167649576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).