3-amino-7,7-dimethyl-N-(2-methylphenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide

C21H21N3O2S — CID 1330576

IUPAC3-amino-7,7-dimethyl-N-(2-methylphenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)C(=O)CC(C)(C)C3
InChIInChI=1S/C21H21N3O2S/c1-11-6-4-5-7-14(11)23-19(26)18-17(22)13-8-12-15(24-20(13)27-18)9-21(2,3)10-16(12)25/h4-8H,9-10,22H2,1-3H3,(H,23,26)
InChIKeyIUHOBWMTNBNQEP-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.59
Rot. Bonds2

About 3-amino-7,7-dimethyl-N-(2-methylphenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide

3-amino-7,7-dimethyl-N-(2-methylphenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 1330576) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-amino-7,7-dimethyl-N-(2-methylphenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-7,7-dimethyl-N-(2-methylphenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID1330576
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name3-amino-7,7-dimethyl-N-(2-methylphenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)C(=O)CC(C)(C)C3
InChIInChI=1S/C21H21N3O2S/c1-11-6-4-5-7-14(11)23-19(26)18-17(22)13-8-12-15(24-20(13)27-18)9-21(2,3)10-16(12)25/h4-8H,9-10,22H2,1-3H3,(H,23,26)
InChIKeyIUHOBWMTNBNQEP-UHFFFAOYSA-N
XLogP4.59
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7,7-dimethyl-N-(2-methylphenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-amino-7,7-dimethyl-N-(2-methylphenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide (CID 1330576) is 3-amino-7,7-dimethyl-N-(2-methylphenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-7,7-dimethyl-N-(2-methylphenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-amino-7,7-dimethyl-N-(2-methylphenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide is Cc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)C(=O)CC(C)(C)C3.
What is the InChIKey of 3-amino-7,7-dimethyl-N-(2-methylphenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is IUHOBWMTNBNQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-11-6-4-5-7-14(11)23-19(26)18-17(22)13-8-12-15(24-20(13)27-18)9-21(2,3)10-16(12)25/h4-8H,9-10,22H2,1-3H3,(H,23,26).
What are the key properties of 3-amino-7,7-dimethyl-N-(2-methylphenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
3-amino-7,7-dimethyl-N-(2-methylphenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7,7-dimethyl-N-(2-methylphenyl)-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 1330576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).