3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide

C28H27N3O4S — CID 2241221

IUPAC3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc4c(c(-c5ccc(OC)cc5)c3c2N)C(=O)CC(C)(C)C4)cc1
InChIInChI=1S/C28H27N3O4S/c1-28(2)13-19-22(20(32)14-28)21(15-5-9-17(34-3)10-6-15)23-24(29)25(36-27(23)31-19)26(33)30-16-7-11-18(35-4)12-8-16/h5-12H,13-14,29H2,1-4H3,(H,30,33)
InChIKeyAAJMDSZLYDJRIH-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.97
Rot. Bonds5

About 3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide

3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 2241221) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID2241221
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc4c(c(-c5ccc(OC)cc5)c3c2N)C(=O)CC(C)(C)C4)cc1
InChIInChI=1S/C28H27N3O4S/c1-28(2)13-19-22(20(32)14-28)21(15-5-9-17(34-3)10-6-15)23-24(29)25(36-27(23)31-19)26(33)30-16-7-11-18(35-4)12-8-16/h5-12H,13-14,29H2,1-4H3,(H,30,33)
InChIKeyAAJMDSZLYDJRIH-UHFFFAOYSA-N
XLogP5.97
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide with MolForge

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Related Compounds

VU0152100
CID 864492
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CID 689989
(3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)(4-methoxyphenyl)methanone
CID 698706
3-amino-6-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 2017205
3-Amino-N,6-bis(4-methoxyphenyl)-4-(trifluoromethyl)thieno(2,3-B)pyridine-2-carboxamide
CID 1283826
3-Amino-6-ethoxythiopheno[2,3-b]quinolin-2-yl morpholin-4-yl ketone
CID 1164074
3-amino-N-(2,4-dimethoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 1144489
3-amino-4-(methoxymethyl)-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 1018148
2-[(4-Methoxyphenyl)carbonyl]-5H,6H,7H,8H-thieno[2,3-b]quinolin-3-amine
CID 2345204
2-(3-Methoxybenzoyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-B]pyridin-3-amine
CID 4137685
(3-Amino-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)(3,4-dimethoxyphenyl)methanone
CID 24109216

Frequently Asked Questions

What is the IUPAC name of 3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide (CID 2241221) is 3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide is COc1ccc(NC(=O)c2sc3nc4c(c(-c5ccc(OC)cc5)c3c2N)C(=O)CC(C)(C)C4)cc1.
What is the InChIKey of 3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is AAJMDSZLYDJRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-28(2)13-19-22(20(32)14-28)21(15-5-9-17(34-3)10-6-15)23-24(29)25(36-27(23)31-19)26(33)30-16-7-11-18(35-4)12-8-16/h5-12H,13-14,29H2,1-4H3,(H,30,33).
What are the key properties of 3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,4-bis(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 2241221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).