(3-amino-4-pyridin-3-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone

C23H18FN3OS — CID 1215687

IUPAC(3-amino-4-pyridin-3-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2)sc2nc3c(c(-c4cccnc4)c12)CCCC3
InChIInChI=1S/C23H18FN3OS/c24-15-9-7-13(8-10-15)21(28)22-20(25)19-18(14-4-3-11-26-12-14)16-5-1-2-6-17(16)27-23(19)29-22/h3-4,7-12H,1-2,5-6,25H2
InChIKeySMPONNJNBSOPIO-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.19
Rot. Bonds3

About (3-amino-4-pyridin-3-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone

(3-amino-4-pyridin-3-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone (PubChem CID 1215687) has the molecular formula C23H18FN3OS and a molecular weight of 403.48 g/mol. Its IUPAC name is (3-amino-4-pyridin-3-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(3-amino-4-pyridin-3-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone
PubChem CID1215687
Molecular FormulaC23H18FN3OS
Molecular Weight403.48 g/mol
Exact Mass403.12
IUPAC Name(3-amino-4-pyridin-3-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2)sc2nc3c(c(-c4cccnc4)c12)CCCC3
InChIInChI=1S/C23H18FN3OS/c24-15-9-7-13(8-10-15)21(28)22-20(25)19-18(14-4-3-11-26-12-14)16-5-1-2-6-17(16)27-23(19)29-22/h3-4,7-12H,1-2,5-6,25H2
InChIKeySMPONNJNBSOPIO-UHFFFAOYSA-N
XLogP5.19
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-pyridin-3-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (3-amino-4-pyridin-3-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone (CID 1215687) is (3-amino-4-pyridin-3-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (3-amino-4-pyridin-3-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (3-amino-4-pyridin-3-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone is Nc1c(C(=O)c2ccc(F)cc2)sc2nc3c(c(-c4cccnc4)c12)CCCC3.
What is the InChIKey of (3-amino-4-pyridin-3-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone?
The InChIKey is SMPONNJNBSOPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3OS/c24-15-9-7-13(8-10-15)21(28)22-20(25)19-18(14-4-3-11-26-12-14)16-5-1-2-6-17(16)27-23(19)29-22/h3-4,7-12H,1-2,5-6,25H2.
What are the key properties of (3-amino-4-pyridin-3-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone?
(3-amino-4-pyridin-3-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone has a molecular weight of 403.48 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-pyridin-3-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 1215687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).