6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one

C20H20F2N6O2S — CID 166044489

IUPAC6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cc(-c2ccc(Cn3nnn(CC(CN)=C(F)F)c3=O)s2)cc2c1NC(=O)CC2
InChIInChI=1S/C20H20F2N6O2S/c1-11-6-13(7-12-2-5-17(29)24-18(11)12)16-4-3-15(31-16)10-28-20(30)27(25-26-28)9-14(8-23)19(21)22/h3-4,6-7H,2,5,8-10,23H2,1H3,(H,24,29)
InChIKeyGEOKYJIMNUHTRT-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.52
Rot. Bonds6

About 6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one

6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 166044489) has the molecular formula C20H20F2N6O2S and a molecular weight of 446.48 g/mol. Its IUPAC name is 6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one
PubChem CID166044489
Molecular FormulaC20H20F2N6O2S
Molecular Weight446.48 g/mol
Exact Mass446.13
IUPAC Name6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one
SMILESCc1cc(-c2ccc(Cn3nnn(CC(CN)=C(F)F)c3=O)s2)cc2c1NC(=O)CC2
InChIInChI=1S/C20H20F2N6O2S/c1-11-6-13(7-12-2-5-17(29)24-18(11)12)16-4-3-15(31-16)10-28-20(30)27(25-26-28)9-14(8-23)19(21)22/h3-4,6-7H,2,5,8-10,23H2,1H3,(H,24,29)
InChIKeyGEOKYJIMNUHTRT-UHFFFAOYSA-N
XLogP2.52
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one (CID 166044489) is 6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one is Cc1cc(-c2ccc(Cn3nnn(CC(CN)=C(F)F)c3=O)s2)cc2c1NC(=O)CC2.
What is the InChIKey of 6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is GEOKYJIMNUHTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O2S/c1-11-6-13(7-12-2-5-17(29)24-18(11)12)16-4-3-15(31-16)10-28-20(30)27(25-26-28)9-14(8-23)19(21)22/h3-4,6-7H,2,5,8-10,23H2,1H3,(H,24,29).
What are the key properties of 6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one?
6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 446.48 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]methyl]thiophen-2-yl]-8-methyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 166044489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).