6-cyclopropyl-9-[4-[2-(dimethylamino)ethyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one

C25H25FN2O2S — CID 67447342

IUPAC6-cyclopropyl-9-[4-[2-(dimethylamino)ethyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
SMILESCOc1cc(C2CC2)c2[nH]c(=O)c3sccc3c2c1-c1ccc(CCN(C)C)c(F)c1
InChIInChI=1S/C25H25FN2O2S/c1-28(2)10-8-15-6-7-16(12-19(15)26)21-20(30-3)13-18(14-4-5-14)23-22(21)17-9-11-31-24(17)25(29)27-23/h6-7,9,11-14H,4-5,8,10H2,1-3H3,(H,27,29)
InChIKeyHREFJHNPRCJOPA-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.54
Rot. Bonds6

About 6-cyclopropyl-9-[4-[2-(dimethylamino)ethyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one

6-cyclopropyl-9-[4-[2-(dimethylamino)ethyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 67447342) has the molecular formula C25H25FN2O2S and a molecular weight of 436.55 g/mol. Its IUPAC name is 6-cyclopropyl-9-[4-[2-(dimethylamino)ethyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name6-cyclopropyl-9-[4-[2-(dimethylamino)ethyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
PubChem CID67447342
Molecular FormulaC25H25FN2O2S
Molecular Weight436.55 g/mol
Exact Mass436.16
IUPAC Name6-cyclopropyl-9-[4-[2-(dimethylamino)ethyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
SMILESCOc1cc(C2CC2)c2[nH]c(=O)c3sccc3c2c1-c1ccc(CCN(C)C)c(F)c1
InChIInChI=1S/C25H25FN2O2S/c1-28(2)10-8-15-6-7-16(12-19(15)26)21-20(30-3)13-18(14-4-5-14)23-22(21)17-9-11-31-24(17)25(29)27-23/h6-7,9,11-14H,4-5,8,10H2,1-3H3,(H,27,29)
InChIKeyHREFJHNPRCJOPA-UHFFFAOYSA-N
XLogP5.54
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-9-[4-[2-(dimethylamino)ethyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?
The IUPAC name of 6-cyclopropyl-9-[4-[2-(dimethylamino)ethyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one (CID 67447342) is 6-cyclopropyl-9-[4-[2-(dimethylamino)ethyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one.
What is the SMILES notation for 6-cyclopropyl-9-[4-[2-(dimethylamino)ethyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?
The canonical SMILES for 6-cyclopropyl-9-[4-[2-(dimethylamino)ethyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one is COc1cc(C2CC2)c2[nH]c(=O)c3sccc3c2c1-c1ccc(CCN(C)C)c(F)c1.
What is the InChIKey of 6-cyclopropyl-9-[4-[2-(dimethylamino)ethyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?
The InChIKey is HREFJHNPRCJOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2S/c1-28(2)10-8-15-6-7-16(12-19(15)26)21-20(30-3)13-18(14-4-5-14)23-22(21)17-9-11-31-24(17)25(29)27-23/h6-7,9,11-14H,4-5,8,10H2,1-3H3,(H,27,29).
What are the key properties of 6-cyclopropyl-9-[4-[2-(dimethylamino)ethyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?
6-cyclopropyl-9-[4-[2-(dimethylamino)ethyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 436.55 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-9-[4-[2-(dimethylamino)ethyl]-3-fluorophenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 67447342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).