(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

C22H15N3O3S — CID 97018070

IUPAC(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
SMILESN#CC1=C(N)S[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]1c1ccco1
InChIInChI=1S/C22H15N3O3S/c23-11-15-17(16-6-3-9-28-16)18-19(29-20(15)24)22(27)25(21(18)26)14-8-7-12-4-1-2-5-13(12)10-14/h1-10,17-19H,24H2/t17-,18-,19+/m1/s1
InChIKeyGFPXTAGUTUVQKD-QRVBRYPASA-N
MW401.45 g/mol
LogP3.52
Rot. Bonds2

About (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

(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 (PubChem CID 97018070) has the molecular formula C22H15N3O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97018070
Molecular FormulaC22H15N3O3S
Molecular Weight401.45 g/mol
Exact Mass401.08
IUPAC Name(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
SMILESN#CC1=C(N)S[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]1c1ccco1
InChIInChI=1S/C22H15N3O3S/c23-11-15-17(16-6-3-9-28-16)18-19(29-20(15)24)22(27)25(21(18)26)14-8-7-12-4-1-2-5-13(12)10-14/h1-10,17-19H,24H2/t17-,18-,19+/m1/s1
InChIKeyGFPXTAGUTUVQKD-QRVBRYPASA-N
XLogP3.52
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.52
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CC1=C(N)S[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]1c1ccco1.
What is the InChIKey of (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?
The InChIKey is GFPXTAGUTUVQKD-QRVBRYPASA-N. The full InChI is InChI=1S/C22H15N3O3S/c23-11-15-17(16-6-3-9-28-16)18-19(29-20(15)24)22(27)25(21(18)26)14-8-7-12-4-1-2-5-13(12)10-14/h1-10,17-19H,24H2/t17-,18-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 401.45 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97018070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).