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

C26H25N3O4S — CID 1278663

IUPAC3-amino-N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc(-c2c3c(nc4sc(C(=O)NCc5ccco5)c(N)c24)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C26H25N3O4S/c1-26(2)11-17-20(18(30)12-26)19(14-6-8-15(32-3)9-7-14)21-22(27)23(34-25(21)29-17)24(31)28-13-16-5-4-10-33-16/h4-10H,11-13,27H2,1-3H3,(H,28,31)
InChIKeyHVSFELLZVVTOII-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.23
Rot. Bonds5

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

3-amino-N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 1278663) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-amino-N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID1278663
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name3-amino-N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc(-c2c3c(nc4sc(C(=O)NCc5ccco5)c(N)c24)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C26H25N3O4S/c1-26(2)11-17-20(18(30)12-26)19(14-6-8-15(32-3)9-7-14)21-22(27)23(34-25(21)29-17)24(31)28-13-16-5-4-10-33-16/h4-10H,11-13,27H2,1-3H3,(H,28,31)
InChIKeyHVSFELLZVVTOII-UHFFFAOYSA-N
XLogP5.23
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-amino-N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide (CID 1278663) is 3-amino-N-(furan-2-ylmethyl)-4-(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-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-amino-N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide is COc1ccc(-c2c3c(nc4sc(C(=O)NCc5ccco5)c(N)c24)CC(C)(C)CC3=O)cc1.
What is the InChIKey of 3-amino-N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is HVSFELLZVVTOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-26(2)11-17-20(18(30)12-26)19(14-6-8-15(32-3)9-7-14)21-22(27)23(34-25(21)29-17)24(31)28-13-16-5-4-10-33-16/h4-10H,11-13,27H2,1-3H3,(H,28,31).
What are the key properties of 3-amino-N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
3-amino-N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 1278663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).