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

C27H19Cl2N3O3S — CID 98159044

IUPAC(4S,4aR,7aS)-2-amino-4-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-6-(4-methylphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
SMILESCc1ccc(N2C(=O)[C@H]3[C@H](/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)C(C#N)=C(N)S[C@@H]3C2=O)cc1
InChIInChI=1S/C27H19Cl2N3O3S/c1-14-2-5-16(6-3-14)32-26(33)23-18(20(13-30)25(31)36-24(23)27(32)34)10-7-17-8-11-22(35-17)19-9-4-15(28)12-21(19)29/h2-12,18,23-24H,31H2,1H3/b10-7+/t18-,23+,24+/m1/s1
InChIKeyHUSONRRFIFIIQC-MYWNNWKCSA-N
MW536.44 g/mol
LogP6.19
Rot. Bonds4

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

(4S,4aR,7aS)-2-amino-4-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-6-(4-methylphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile (PubChem CID 98159044) has the molecular formula C27H19Cl2N3O3S and a molecular weight of 536.44 g/mol. Its IUPAC name is (4S,4aR,7aS)-2-amino-4-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-6-(4-methylphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name(4S,4aR,7aS)-2-amino-4-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-6-(4-methylphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
PubChem CID98159044
Molecular FormulaC27H19Cl2N3O3S
Molecular Weight536.44 g/mol
Exact Mass535.05
IUPAC Name(4S,4aR,7aS)-2-amino-4-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-6-(4-methylphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
SMILESCc1ccc(N2C(=O)[C@H]3[C@H](/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)C(C#N)=C(N)S[C@@H]3C2=O)cc1
InChIInChI=1S/C27H19Cl2N3O3S/c1-14-2-5-16(6-3-14)32-26(33)23-18(20(13-30)25(31)36-24(23)27(32)34)10-7-17-8-11-22(35-17)19-9-4-15(28)12-21(19)29/h2-12,18,23-24H,31H2,1H3/b10-7+/t18-,23+,24+/m1/s1
InChIKeyHUSONRRFIFIIQC-MYWNNWKCSA-N
XLogP6.19
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.44
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7aS)-2-amino-4-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-6-(4-methylphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?
The IUPAC name of (4S,4aR,7aS)-2-amino-4-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-6-(4-methylphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile (CID 98159044) is (4S,4aR,7aS)-2-amino-4-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-6-(4-methylphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile.
What is the SMILES notation for (4S,4aR,7aS)-2-amino-4-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-6-(4-methylphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?
The canonical SMILES for (4S,4aR,7aS)-2-amino-4-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-6-(4-methylphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile is Cc1ccc(N2C(=O)[C@H]3[C@H](/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)C(C#N)=C(N)S[C@@H]3C2=O)cc1.
What is the InChIKey of (4S,4aR,7aS)-2-amino-4-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-6-(4-methylphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?
The InChIKey is HUSONRRFIFIIQC-MYWNNWKCSA-N. The full InChI is InChI=1S/C27H19Cl2N3O3S/c1-14-2-5-16(6-3-14)32-26(33)23-18(20(13-30)25(31)36-24(23)27(32)34)10-7-17-8-11-22(35-17)19-9-4-15(28)12-21(19)29/h2-12,18,23-24H,31H2,1H3/b10-7+/t18-,23+,24+/m1/s1.
What are the key properties of (4S,4aR,7aS)-2-amino-4-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-6-(4-methylphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?
(4S,4aR,7aS)-2-amino-4-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-6-(4-methylphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile has a molecular weight of 536.44 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7aS)-2-amino-4-[(E)-2-[5-(2,4-dichlorophenyl)furan-2-yl]ethenyl]-6-(4-methylphenyl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile is sourced from PubChem (CID 98159044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).