3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C24H29N3O3S — CID 23745662

IUPAC3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1cc(NC(=O)c2sc3nc4c(cc3c2N)CC(C(C)(C)C)CC4)cc(OC)c1
InChIInChI=1S/C24H29N3O3S/c1-24(2,3)14-6-7-19-13(8-14)9-18-20(25)21(31-23(18)27-19)22(28)26-15-10-16(29-4)12-17(11-15)30-5/h9-12,14H,6-8,25H2,1-5H3,(H,26,28)
InChIKeyLVWKOLYOCVZKKC-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.30
Rot. Bonds4

About 3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 23745662) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID23745662
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCOc1cc(NC(=O)c2sc3nc4c(cc3c2N)CC(C(C)(C)C)CC4)cc(OC)c1
InChIInChI=1S/C24H29N3O3S/c1-24(2,3)14-6-7-19-13(8-14)9-18-20(25)21(31-23(18)27-19)22(28)26-15-10-16(29-4)12-17(11-15)30-5/h9-12,14H,6-8,25H2,1-5H3,(H,26,28)
InChIKeyLVWKOLYOCVZKKC-UHFFFAOYSA-N
XLogP5.30
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 23745662) is 3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is COc1cc(NC(=O)c2sc3nc4c(cc3c2N)CC(C(C)(C)C)CC4)cc(OC)c1.
What is the InChIKey of 3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is LVWKOLYOCVZKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-24(2,3)14-6-7-19-13(8-14)9-18-20(25)21(31-23(18)27-19)22(28)26-15-10-16(29-4)12-17(11-15)30-5/h9-12,14H,6-8,25H2,1-5H3,(H,26,28).
What are the key properties of 3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 23745662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).