(4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C14H11N3O4S — CID 689141

IUPAC(4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc([N+](=O)[O-])cs1
InChIInChI=1S/C14H11N3O4S/c15-5-8-12(11-4-7(6-22-11)17(19)20)13-9(18)2-1-3-10(13)21-14(8)16/h4,6,12H,1-3,16H2/t12-/m1/s1
InChIKeyPLNLYYUAGBLLSG-GFCCVEGCSA-N
MW317.33 g/mol
LogP2.47
Rot. Bonds2

About (4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 689141) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is (4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID689141
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name(4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc([N+](=O)[O-])cs1
InChIInChI=1S/C14H11N3O4S/c15-5-8-12(11-4-7(6-22-11)17(19)20)13-9(18)2-1-3-10(13)21-14(8)16/h4,6,12H,1-3,16H2/t12-/m1/s1
InChIKeyPLNLYYUAGBLLSG-GFCCVEGCSA-N
XLogP2.47
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-amino-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 698802
(4R)-2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1050519
(4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 743781
(4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126132506
(4R)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679269
2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3141290
(4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126139352
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
2-amino-4-(3-cyanophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 141492841
(4S)-2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 51688499
(4R)-2-amino-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124874142

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 689141) is (4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc([N+](=O)[O-])cs1.
What is the InChIKey of (4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is PLNLYYUAGBLLSG-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H11N3O4S/c15-5-8-12(11-4-7(6-22-11)17(19)20)13-9(18)2-1-3-10(13)21-14(8)16/h4,6,12H,1-3,16H2/t12-/m1/s1.
What are the key properties of (4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 317.33 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 689141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).