4-amino-N-[(3S)-6-(N,S-dimethylsulfonimidoyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

C23H24N4O4S — CID 164866886

IUPAC4-amino-N-[(3S)-6-(N,S-dimethylsulfonimidoyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESCN=[S@@](C)(=O)c1ccc2c(c1)OC[C@H]2N(C)C(=O)c1ccc2nc(N)c3c(c2c1)COC3
InChIInChI=1S/C23H24N4O4S/c1-25-32(3,29)14-5-6-15-20(12-31-21(15)9-14)27(2)23(28)13-4-7-19-16(8-13)17-10-30-11-18(17)22(24)26-19/h4-9,20H,10-12H2,1-3H3,(H2,24,26)/t20-,32+/m1/s1
InChIKeyJVHYTPWWFZJFKI-CGKQSPDFSA-N
MW452.54 g/mol
LogP3.14
Rot. Bonds3

About 4-amino-N-[(3S)-6-(N,S-dimethylsulfonimidoyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

4-amino-N-[(3S)-6-(N,S-dimethylsulfonimidoyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (PubChem CID 164866886) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-amino-N-[(3S)-6-(N,S-dimethylsulfonimidoyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3S)-6-(N,S-dimethylsulfonimidoyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
PubChem CID164866886
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name4-amino-N-[(3S)-6-(N,S-dimethylsulfonimidoyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
SMILESCN=[S@@](C)(=O)c1ccc2c(c1)OC[C@H]2N(C)C(=O)c1ccc2nc(N)c3c(c2c1)COC3
InChIInChI=1S/C23H24N4O4S/c1-25-32(3,29)14-5-6-15-20(12-31-21(15)9-14)27(2)23(28)13-4-7-19-16(8-13)17-10-30-11-18(17)22(24)26-19/h4-9,20H,10-12H2,1-3H3,(H2,24,26)/t20-,32+/m1/s1
InChIKeyJVHYTPWWFZJFKI-CGKQSPDFSA-N
XLogP3.14
TPSA107.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3S)-6-(N,S-dimethylsulfonimidoyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-N-[(3S)-6-(N,S-dimethylsulfonimidoyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (CID 164866886) is 4-amino-N-[(3S)-6-(N,S-dimethylsulfonimidoyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[(3S)-6-(N,S-dimethylsulfonimidoyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[(3S)-6-(N,S-dimethylsulfonimidoyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is CN=[S@@](C)(=O)c1ccc2c(c1)OC[C@H]2N(C)C(=O)c1ccc2nc(N)c3c(c2c1)COC3.
What is the InChIKey of 4-amino-N-[(3S)-6-(N,S-dimethylsulfonimidoyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
The InChIKey is JVHYTPWWFZJFKI-CGKQSPDFSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-25-32(3,29)14-5-6-15-20(12-31-21(15)9-14)27(2)23(28)13-4-7-19-16(8-13)17-10-30-11-18(17)22(24)26-19/h4-9,20H,10-12H2,1-3H3,(H2,24,26)/t20-,32+/m1/s1.
What are the key properties of 4-amino-N-[(3S)-6-(N,S-dimethylsulfonimidoyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?
4-amino-N-[(3S)-6-(N,S-dimethylsulfonimidoyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3S)-6-(N,S-dimethylsulfonimidoyl)-2,3-dihydro-1-benzofuran-3-yl]-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 164866886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).