(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

C18H12FN3O3S — CID 51518028

IUPAC(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
SMILESN#CC1=C(N)S[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]1c1ccco1
InChIInChI=1S/C18H12FN3O3S/c19-9-3-5-10(6-4-9)22-17(23)14-13(12-2-1-7-25-12)11(8-20)16(21)26-15(14)18(22)24/h1-7,13-15H,21H2/t13-,14-,15-/m0/s1
InChIKeyOCQCPHDQYKDGCN-KKUMJFAQSA-N
MW369.38 g/mol
LogP2.50
Rot. Bonds2

About (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

(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 (PubChem CID 51518028) has the molecular formula C18H12FN3O3S and a molecular weight of 369.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51518028
Molecular FormulaC18H12FN3O3S
Molecular Weight369.38 g/mol
Exact Mass369.06
IUPAC Name(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
SMILESN#CC1=C(N)S[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]1c1ccco1
InChIInChI=1S/C18H12FN3O3S/c19-9-3-5-10(6-4-9)22-17(23)14-13(12-2-1-7-25-12)11(8-20)16(21)26-15(14)18(22)24/h1-7,13-15H,21H2/t13-,14-,15-/m0/s1
InChIKeyOCQCPHDQYKDGCN-KKUMJFAQSA-N
XLogP2.50
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.50
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-6-(4-fluorophenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CC1=C(N)S[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]1c1ccco1.
What is the InChIKey of (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?
The InChIKey is OCQCPHDQYKDGCN-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H12FN3O3S/c19-9-3-5-10(6-4-9)22-17(23)14-13(12-2-1-7-25-12)11(8-20)16(21)26-15(14)18(22)24/h1-7,13-15H,21H2/t13-,14-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 369.38 g/mol, XLogP of 2.50, 2 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-6-(4-fluorophenyl)-4-(furan-2-yl)-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile is sourced from PubChem (CID 51518028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).