(9S)-9-(3-ethenyl-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one

C19H18FNO3S — CID 11485167

IUPAC(9S)-9-(3-ethenyl-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESC=Cc1cc([C@H]2C3=C(CCCC3=O)NC3=C2S(=O)(=O)CC3)ccc1F
InChIInChI=1S/C19H18FNO3S/c1-2-11-10-12(6-7-13(11)20)17-18-14(4-3-5-16(18)22)21-15-8-9-25(23,24)19(15)17/h2,6-7,10,17,21H,1,3-5,8-9H2/t17-/m0/s1
InChIKeyDYEMLXVPNSWCBS-KRWDZBQOSA-N
MW359.42 g/mol
LogP3.19
Rot. Bonds2

About (9S)-9-(3-ethenyl-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one

(9S)-9-(3-ethenyl-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one (PubChem CID 11485167) has the molecular formula C19H18FNO3S and a molecular weight of 359.42 g/mol. Its IUPAC name is (9S)-9-(3-ethenyl-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name(9S)-9-(3-ethenyl-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
PubChem CID11485167
Molecular FormulaC19H18FNO3S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Name(9S)-9-(3-ethenyl-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESC=Cc1cc([C@H]2C3=C(CCCC3=O)NC3=C2S(=O)(=O)CC3)ccc1F
InChIInChI=1S/C19H18FNO3S/c1-2-11-10-12(6-7-13(11)20)17-18-14(4-3-5-16(18)22)21-15-8-9-25(23,24)19(15)17/h2,6-7,10,17,21H,1,3-5,8-9H2/t17-/m0/s1
InChIKeyDYEMLXVPNSWCBS-KRWDZBQOSA-N
XLogP3.19
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-ethenyl-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The IUPAC name of (9S)-9-(3-ethenyl-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one (CID 11485167) is (9S)-9-(3-ethenyl-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one.
What is the SMILES notation for (9S)-9-(3-ethenyl-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The canonical SMILES for (9S)-9-(3-ethenyl-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one is C=Cc1cc([C@H]2C3=C(CCCC3=O)NC3=C2S(=O)(=O)CC3)ccc1F.
What is the InChIKey of (9S)-9-(3-ethenyl-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The InChIKey is DYEMLXVPNSWCBS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18FNO3S/c1-2-11-10-12(6-7-13(11)20)17-18-14(4-3-5-16(18)22)21-15-8-9-25(23,24)19(15)17/h2,6-7,10,17,21H,1,3-5,8-9H2/t17-/m0/s1.
What are the key properties of (9S)-9-(3-ethenyl-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
(9S)-9-(3-ethenyl-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one has a molecular weight of 359.42 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3-ethenyl-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 11485167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).