3-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide

C29H25N5O3S2 — CID 2241222

IUPAC3-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc(-c2c3c(nc4sc(C(=O)Nc5nc(-c6ccccc6)ns5)c(N)c24)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C29H25N5O3S2/c1-29(2)13-18-21(19(35)14-29)20(15-9-11-17(37-3)12-10-15)22-23(30)24(38-27(22)31-18)26(36)33-28-32-25(34-39-28)16-7-5-4-6-8-16/h4-12H,13-14,30H2,1-3H3,(H,32,33,34,36)
InChIKeyXLEXHANKCRXYHJ-UHFFFAOYSA-N
MW555.69 g/mol
LogP6.48
Rot. Bonds5

About 3-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide

3-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 2241222) has the molecular formula C29H25N5O3S2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 3-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID2241222
Molecular FormulaC29H25N5O3S2
Molecular Weight555.69 g/mol
Exact Mass555.14
IUPAC Name3-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1ccc(-c2c3c(nc4sc(C(=O)Nc5nc(-c6ccccc6)ns5)c(N)c24)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C29H25N5O3S2/c1-29(2)13-18-21(19(35)14-29)20(15-9-11-17(37-3)12-10-15)22-23(30)24(38-27(22)31-18)26(36)33-28-32-25(34-39-28)16-7-5-4-6-8-16/h4-12H,13-14,30H2,1-3H3,(H,32,33,34,36)
InChIKeyXLEXHANKCRXYHJ-UHFFFAOYSA-N
XLogP6.48
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide (CID 2241222) is 3-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide is COc1ccc(-c2c3c(nc4sc(C(=O)Nc5nc(-c6ccccc6)ns5)c(N)c24)CC(C)(C)CC3=O)cc1.
What is the InChIKey of 3-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is XLEXHANKCRXYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3S2/c1-29(2)13-18-21(19(35)14-29)20(15-9-11-17(37-3)12-10-15)22-23(30)24(38-27(22)31-18)26(36)33-28-32-25(34-39-28)16-7-5-4-6-8-16/h4-12H,13-14,30H2,1-3H3,(H,32,33,34,36).
What are the key properties of 3-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide?
3-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 555.69 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 2241222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).