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

C22H17Cl2N3OS2 — CID 4182690

IUPAC3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESNc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)sc2nc3c(c(-c4cccs4)c12)CCCC3
InChIInChI=1S/C22H17Cl2N3OS2/c23-11-8-12(24)10-13(9-11)26-21(28)20-19(25)18-17(16-6-3-7-29-16)14-4-1-2-5-15(14)27-22(18)30-20/h3,6-10H,1-2,4-5,25H2,(H,26,28)
InChIKeyUNEXRXBNSRQMTN-UHFFFAOYSA-N
MW474.44 g/mol
LogP7.04
Rot. Bonds3

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

3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 4182690) has the molecular formula C22H17Cl2N3OS2 and a molecular weight of 474.44 g/mol. Its IUPAC name is 3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID4182690
Molecular FormulaC22H17Cl2N3OS2
Molecular Weight474.44 g/mol
Exact Mass473.02
IUPAC Name3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESNc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)sc2nc3c(c(-c4cccs4)c12)CCCC3
InChIInChI=1S/C22H17Cl2N3OS2/c23-11-8-12(24)10-13(9-11)26-21(28)20-19(25)18-17(16-6-3-7-29-16)14-4-1-2-5-15(14)27-22(18)30-20/h3,6-10H,1-2,4-5,25H2,(H,26,28)
InChIKeyUNEXRXBNSRQMTN-UHFFFAOYSA-N
XLogP7.04
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.44
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 4182690) is 3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is Nc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)sc2nc3c(c(-c4cccs4)c12)CCCC3.
What is the InChIKey of 3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is UNEXRXBNSRQMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3OS2/c23-11-8-12(24)10-13(9-11)26-21(28)20-19(25)18-17(16-6-3-7-29-16)14-4-1-2-5-15(14)27-22(18)30-20/h3,6-10H,1-2,4-5,25H2,(H,26,28).
What are the key properties of 3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 474.44 g/mol, XLogP of 7.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 4182690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).