(4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile

C25H17ClFN3O3S — CID 92690336

IUPAC(4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESN#CC1=C(N)OC2=C([C@H]1c1cccc(Cl)c1)S(=O)(=O)N(Cc1ccccc1F)c1ccccc12
InChIInChI=1S/C25H17ClFN3O3S/c26-17-8-5-7-15(12-17)22-19(13-28)25(29)33-23-18-9-2-4-11-21(18)30(34(31,32)24(22)23)14-16-6-1-3-10-20(16)27/h1-12,22H,14,29H2/t22-/m0/s1
InChIKeyIPAWYCOHYQAQTR-QFIPXVFZSA-N
MW493.95 g/mol
LogP5.01
Rot. Bonds3

About (4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile

(4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (PubChem CID 92690336) has the molecular formula C25H17ClFN3O3S and a molecular weight of 493.95 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
PubChem CID92690336
Molecular FormulaC25H17ClFN3O3S
Molecular Weight493.95 g/mol
Exact Mass493.07
IUPAC Name(4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
SMILESN#CC1=C(N)OC2=C([C@H]1c1cccc(Cl)c1)S(=O)(=O)N(Cc1ccccc1F)c1ccccc12
InChIInChI=1S/C25H17ClFN3O3S/c26-17-8-5-7-15(12-17)22-19(13-28)25(29)33-23-18-9-2-4-11-21(18)30(34(31,32)24(22)23)14-16-6-1-3-10-20(16)27/h1-12,22H,14,29H2/t22-/m0/s1
InChIKeyIPAWYCOHYQAQTR-QFIPXVFZSA-N
XLogP5.01
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-amino-4-(3-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690304
(4S)-2-amino-4-(4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690328
(4R)-2-amino-4-(3-chlorophenyl)-6-[(3-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690382
(4S)-2-amino-4-(4-chlorophenyl)-6-[(2-methylphenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690389
2-amino-4-(5-bromo-2-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 46276635
2-amino-6-[(2-methylphenyl)methyl]-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 46276692
(4R)-2-amino-6-benzyl-5,5-dioxo-4-phenyl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92690241
(4S)-2-amino-6-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92893030
2-amino-4-(3,4-dihydroxyphenyl)-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 46276625
(4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-pyridin-3-yl-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 51607829
(4R)-2-amino-6-benzyl-4-(4-hydroxyphenyl)-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 51607758
(4S)-2-amino-6-[(4-fluorophenyl)methyl]-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 92906054

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile (CID 92690336) is (4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is N#CC1=C(N)OC2=C([C@H]1c1cccc(Cl)c1)S(=O)(=O)N(Cc1ccccc1F)c1ccccc12.
What is the InChIKey of (4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
The InChIKey is IPAWYCOHYQAQTR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H17ClFN3O3S/c26-17-8-5-7-15(12-17)22-19(13-28)25(29)33-23-18-9-2-4-11-21(18)30(34(31,32)24(22)23)14-16-6-1-3-10-20(16)27/h1-12,22H,14,29H2/t22-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile?
(4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile has a molecular weight of 493.95 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(3-chlorophenyl)-6-[(2-fluorophenyl)methyl]-5,5-dioxo-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile is sourced from PubChem (CID 92690336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).