(4S,4aS,7aR)-2-amino-6-(3,4-dimethoxyphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile

C20H17N3O5S — CID 124722247

IUPAC(4S,4aS,7aR)-2-amino-6-(3,4-dimethoxyphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
SMILESCOc1ccc(N2C(=O)[C@H]3[C@@H](SC(N)=C(C#N)[C@H]3c3ccco3)C2=O)cc1OC
InChIInChI=1S/C20H17N3O5S/c1-26-12-6-5-10(8-14(12)27-2)23-19(24)16-15(13-4-3-7-28-13)11(9-21)18(22)29-17(16)20(23)25/h3-8,15-17H,22H2,1-2H3/t15-,16+,17+/m0/s1
InChIKeyQXHKDYDDTWKKLA-GVDBMIGSSA-N
MW411.44 g/mol
LogP2.38
Rot. Bonds4

About (4S,4aS,7aR)-2-amino-6-(3,4-dimethoxyphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile

(4S,4aS,7aR)-2-amino-6-(3,4-dimethoxyphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile (PubChem CID 124722247) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is (4S,4aS,7aR)-2-amino-6-(3,4-dimethoxyphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name(4S,4aS,7aR)-2-amino-6-(3,4-dimethoxyphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
PubChem CID124722247
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name(4S,4aS,7aR)-2-amino-6-(3,4-dimethoxyphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
SMILESCOc1ccc(N2C(=O)[C@H]3[C@@H](SC(N)=C(C#N)[C@H]3c3ccco3)C2=O)cc1OC
InChIInChI=1S/C20H17N3O5S/c1-26-12-6-5-10(8-14(12)27-2)23-19(24)16-15(13-4-3-7-28-13)11(9-21)18(22)29-17(16)20(23)25/h3-8,15-17H,22H2,1-2H3/t15-,16+,17+/m0/s1
InChIKeyQXHKDYDDTWKKLA-GVDBMIGSSA-N
XLogP2.38
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4R,4aS,7aS)-2-amino-4-(furan-2-yl)-6-naphthalen-2-yl-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
CID 97018070
(4R,4aS,7aR)-2-amino-6-(3-chloro-4-methylphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
CID 124718658
(4S,4aR,7aS)-2-amino-6-(4-fluorophenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
CID 51518028
2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
CID 5087775
(1S,13R,17R)-11-amino-15-(3,4-dimethoxyphenyl)-6-methoxy-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione
CID 98199634
(4R,4aR,7aS)-2-amino-6-(4-bromophenyl)-4-(4-methoxyphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
CID 51528269
8-(furan-2-yl)-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850176
(1S,13S,17S)-11-amino-6-methoxy-15-(3-methoxyphenyl)-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraene-9,14,16-trione
CID 96558818
(4S,4aS,7aS)-2-amino-6-(4-bromophenyl)-4-[5-(2-chlorophenyl)furan-2-yl]-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
CID 98147175
4-[(1S,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide
CID 98789100
4-[(1R,13R,17R)-11-amino-6-methoxy-9,14,16-trioxo-8-oxa-12-thia-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-15-yl]-N-methylbenzamide
CID 100821828
(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-5-sulfanylidene-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
CID 35581235

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7aR)-2-amino-6-(3,4-dimethoxyphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?
The IUPAC name of (4S,4aS,7aR)-2-amino-6-(3,4-dimethoxyphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile (CID 124722247) is (4S,4aS,7aR)-2-amino-6-(3,4-dimethoxyphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile.
What is the SMILES notation for (4S,4aS,7aR)-2-amino-6-(3,4-dimethoxyphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?
The canonical SMILES for (4S,4aS,7aR)-2-amino-6-(3,4-dimethoxyphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile is COc1ccc(N2C(=O)[C@H]3[C@@H](SC(N)=C(C#N)[C@H]3c3ccco3)C2=O)cc1OC.
What is the InChIKey of (4S,4aS,7aR)-2-amino-6-(3,4-dimethoxyphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?
The InChIKey is QXHKDYDDTWKKLA-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-26-12-6-5-10(8-14(12)27-2)23-19(24)16-15(13-4-3-7-28-13)11(9-21)18(22)29-17(16)20(23)25/h3-8,15-17H,22H2,1-2H3/t15-,16+,17+/m0/s1.
What are the key properties of (4S,4aS,7aR)-2-amino-6-(3,4-dimethoxyphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?
(4S,4aS,7aR)-2-amino-6-(3,4-dimethoxyphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile has a molecular weight of 411.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7aR)-2-amino-6-(3,4-dimethoxyphenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile is sourced from PubChem (CID 124722247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).