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

C23H21N3O2S — CID 1042925

IUPAC3-amino-4-(furan-2-yl)-N-(3-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCc1cccc(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCCC4)c1
InChIInChI=1S/C23H21N3O2S/c1-13-6-4-7-14(12-13)25-22(27)21-20(24)19-18(17-10-5-11-28-17)15-8-2-3-9-16(15)26-23(19)29-21/h4-7,10-12H,2-3,8-9,24H2,1H3,(H,25,27)
InChIKeyZPTIEZOOIFCELZ-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.58
Rot. Bonds3

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

3-amino-4-(furan-2-yl)-N-(3-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 1042925) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-amino-4-(furan-2-yl)-N-(3-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-(furan-2-yl)-N-(3-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID1042925
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name3-amino-4-(furan-2-yl)-N-(3-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCc1cccc(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCCC4)c1
InChIInChI=1S/C23H21N3O2S/c1-13-6-4-7-14(12-13)25-22(27)21-20(24)19-18(17-10-5-11-28-17)15-8-2-3-9-16(15)26-23(19)29-21/h4-7,10-12H,2-3,8-9,24H2,1H3,(H,25,27)
InChIKeyZPTIEZOOIFCELZ-UHFFFAOYSA-N
XLogP5.58
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(furan-2-yl)-N-(3-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-amino-4-(furan-2-yl)-N-(3-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 1042925) is 3-amino-4-(furan-2-yl)-N-(3-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-4-(furan-2-yl)-N-(3-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-amino-4-(furan-2-yl)-N-(3-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is Cc1cccc(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCCC4)c1.
What is the InChIKey of 3-amino-4-(furan-2-yl)-N-(3-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is ZPTIEZOOIFCELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-13-6-4-7-14(12-13)25-22(27)21-20(24)19-18(17-10-5-11-28-17)15-8-2-3-9-16(15)26-23(19)29-21/h4-7,10-12H,2-3,8-9,24H2,1H3,(H,25,27).
What are the key properties of 3-amino-4-(furan-2-yl)-N-(3-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
3-amino-4-(furan-2-yl)-N-(3-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(furan-2-yl)-N-(3-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 1042925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).