(4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one

C15H16N2O4S — CID 831306

IUPAC(4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])[C@H]2c1cccs1
InChIInChI=1S/C15H16N2O4S/c1-15(2)6-8(18)11-9(7-15)21-14(16)13(17(19)20)12(11)10-4-3-5-22-10/h3-5,12H,6-7,16H2,1-2H3/t12-/m0/s1
InChIKeyDOUKNSWNLIXRMW-LBPRGKRZSA-N
MW320.37 g/mol
LogP2.91
Rot. Bonds2

About (4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one

(4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one (PubChem CID 831306) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is (4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one.

Molecular Properties

Compound Name(4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one
PubChem CID831306
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name(4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])[C@H]2c1cccs1
InChIInChI=1S/C15H16N2O4S/c1-15(2)6-8(18)11-9(7-15)21-14(16)13(17(19)20)12(11)10-4-3-5-22-10/h3-5,12H,6-7,16H2,1-2H3/t12-/m0/s1
InChIKeyDOUKNSWNLIXRMW-LBPRGKRZSA-N
XLogP2.91
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one with MolForge

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Related Compounds

(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one
CID 6541236
(4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione
CID 1240508
2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one
CID 3301109
ethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate
CID 3336213
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
methyl 2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3723457
methyl (4R)-2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1421453
(4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829818
2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3885875
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
(4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1040628
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one?
The IUPAC name of (4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one (CID 831306) is (4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one.
What is the SMILES notation for (4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one?
The canonical SMILES for (4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one is CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])[C@H]2c1cccs1.
What is the InChIKey of (4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one?
The InChIKey is DOUKNSWNLIXRMW-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-15(2)6-8(18)11-9(7-15)21-14(16)13(17(19)20)12(11)10-4-3-5-22-10/h3-5,12H,6-7,16H2,1-2H3/t12-/m0/s1.
What are the key properties of (4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one?
(4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one has a molecular weight of 320.37 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one is sourced from PubChem (CID 831306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).