3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C27H35N3O3S — CID 5087096

IUPAC3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCCC(C)(C)C1CCc2nc3sc(C(=O)NCCc4ccc(OC)c(OC)c4)c(N)c3cc2C1
InChIInChI=1S/C27H35N3O3S/c1-6-27(2,3)18-8-9-20-17(14-18)15-19-23(28)24(34-26(19)30-20)25(31)29-12-11-16-7-10-21(32-4)22(13-16)33-5/h7,10,13,15,18H,6,8-9,11-12,14,28H2,1-5H3,(H,29,31)
InChIKeyZIMPXYCXCTWSCQ-UHFFFAOYSA-N
MW481.66 g/mol
LogP5.41
Rot. Bonds8

About 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 5087096) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID5087096
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC Name3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCCC(C)(C)C1CCc2nc3sc(C(=O)NCCc4ccc(OC)c(OC)c4)c(N)c3cc2C1
InChIInChI=1S/C27H35N3O3S/c1-6-27(2,3)18-8-9-20-17(14-18)15-19-23(28)24(34-26(19)30-20)25(31)29-12-11-16-7-10-21(32-4)22(13-16)33-5/h7,10,13,15,18H,6,8-9,11-12,14,28H2,1-5H3,(H,29,31)
InChIKeyZIMPXYCXCTWSCQ-UHFFFAOYSA-N
XLogP5.41
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-(2-bromo-4,6-difluorophenyl)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23916986
ethyl (6R)-3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 839012
(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-ethoxyphenyl)methanone
CID 23859661
3-amino-N-(3,4-dimethylphenyl)-6-ethyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 4196604
3-amino-6-tert-butyl-N-(2,3-dimethylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23774829
ethyl 2-[2-[(3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-1,3-thiazol-5-yl]acetate
CID 4245485
3-amino-6-ethyl-N-propan-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 3154866
2-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24628421
3-amino-6-ethyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 6463985
6-amino-N-(2,4-dimethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 1025275
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethylthiadiazole-5-carboxamide
CID 9404499
3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23916897

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 5087096) is 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CCC(C)(C)C1CCc2nc3sc(C(=O)NCCc4ccc(OC)c(OC)c4)c(N)c3cc2C1.
What is the InChIKey of 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is ZIMPXYCXCTWSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-6-27(2,3)18-8-9-20-17(14-18)15-19-23(28)24(34-26(19)30-20)25(31)29-12-11-16-7-10-21(32-4)22(13-16)33-5/h7,10,13,15,18H,6,8-9,11-12,14,28H2,1-5H3,(H,29,31).
What are the key properties of 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 481.66 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 5087096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).