(7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile

C21H18N4O5S — CID 42588886

IUPAC(7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)[C@H](c3cccc([N+](=O)[O-])c3)C3=C2CCS3(=O)=O)cc1
InChIInChI=1S/C21H18N4O5S/c1-30-16-7-5-14(6-8-16)24-18-9-10-31(28,29)20(18)19(17(12-22)21(24)23)13-3-2-4-15(11-13)25(26)27/h2-8,11,19H,9-10,23H2,1H3/t19-/m0/s1
InChIKeyPRBZYPXZMKUNAE-IBGZPJMESA-N
MW438.47 g/mol
LogP2.93
Rot. Bonds4

About (7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile

(7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 42588886) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is (7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name(7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
PubChem CID42588886
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name(7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)[C@H](c3cccc([N+](=O)[O-])c3)C3=C2CCS3(=O)=O)cc1
InChIInChI=1S/C21H18N4O5S/c1-30-16-7-5-14(6-8-16)24-18-9-10-31(28,29)20(18)19(17(12-22)21(24)23)13-3-2-4-15(11-13)25(26)27/h2-8,11,19H,9-10,23H2,1H3/t19-/m0/s1
InChIKeyPRBZYPXZMKUNAE-IBGZPJMESA-N
XLogP2.93
TPSA139.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(7S)-5-amino-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
CID 7304929
5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
CID 5294854
(4S)-2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7021204
2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3692379
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3822340
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3705319
5-amino-7-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
CID 5294856
2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile
CID 132932540
(4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1028326
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40732394
tetramethyl 1-(4-methoxyphenyl)-4-(3-nitrophenyl)-4H-pyridine-2,3,5,6-tetracarboxylate
CID 53473535
6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile
CID 17273401

Frequently Asked Questions

What is the IUPAC name of (7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of (7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile (CID 42588886) is (7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for (7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for (7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile is COc1ccc(N2C(N)=C(C#N)[C@H](c3cccc([N+](=O)[O-])c3)C3=C2CCS3(=O)=O)cc1.
What is the InChIKey of (7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
The InChIKey is PRBZYPXZMKUNAE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-30-16-7-5-14(6-8-16)24-18-9-10-31(28,29)20(18)19(17(12-22)21(24)23)13-3-2-4-15(11-13)25(26)27/h2-8,11,19H,9-10,23H2,1H3/t19-/m0/s1.
What are the key properties of (7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
(7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 438.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 42588886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).