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

C24H19N3O4S — CID 51671767

IUPAC(4S,4aR,7aS)-2-amino-4-(2-hydroxyphenyl)-6-naphthalen-2-yl-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carboxamide
SMILESNC(=O)C1=C(N)S[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]1c1ccccc1O
InChIInChI=1S/C24H19N3O4S/c25-21(29)19-17(15-7-3-4-8-16(15)28)18-20(32-22(19)26)24(31)27(23(18)30)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,17-18,20,28H,26H2,(H2,25,29)/t17-,18+,20+/m1/s1
InChIKeyLNLNNOKYZLOYAG-HBFSDRIKSA-N
MW445.50 g/mol
LogP2.59
Rot. Bonds3

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

(4S,4aR,7aS)-2-amino-4-(2-hydroxyphenyl)-6-naphthalen-2-yl-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carboxamide (PubChem CID 51671767) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is (4S,4aR,7aS)-2-amino-4-(2-hydroxyphenyl)-6-naphthalen-2-yl-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(4S,4aR,7aS)-2-amino-4-(2-hydroxyphenyl)-6-naphthalen-2-yl-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carboxamide
PubChem CID51671767
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name(4S,4aR,7aS)-2-amino-4-(2-hydroxyphenyl)-6-naphthalen-2-yl-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carboxamide
SMILESNC(=O)C1=C(N)S[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]1c1ccccc1O
InChIInChI=1S/C24H19N3O4S/c25-21(29)19-17(15-7-3-4-8-16(15)28)18-20(32-22(19)26)24(31)27(23(18)30)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,17-18,20,28H,26H2,(H2,25,29)/t17-,18+,20+/m1/s1
InChIKeyLNLNNOKYZLOYAG-HBFSDRIKSA-N
XLogP2.59
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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11-(4-chlorophenyl)-8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
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8-(2-hydroxyphenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 21226981

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7aS)-2-amino-4-(2-hydroxyphenyl)-6-naphthalen-2-yl-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carboxamide?
The IUPAC name of (4S,4aR,7aS)-2-amino-4-(2-hydroxyphenyl)-6-naphthalen-2-yl-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carboxamide (CID 51671767) is (4S,4aR,7aS)-2-amino-4-(2-hydroxyphenyl)-6-naphthalen-2-yl-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carboxamide.
What is the SMILES notation for (4S,4aR,7aS)-2-amino-4-(2-hydroxyphenyl)-6-naphthalen-2-yl-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carboxamide?
The canonical SMILES for (4S,4aR,7aS)-2-amino-4-(2-hydroxyphenyl)-6-naphthalen-2-yl-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carboxamide is NC(=O)C1=C(N)S[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]1c1ccccc1O.
What is the InChIKey of (4S,4aR,7aS)-2-amino-4-(2-hydroxyphenyl)-6-naphthalen-2-yl-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carboxamide?
The InChIKey is LNLNNOKYZLOYAG-HBFSDRIKSA-N. The full InChI is InChI=1S/C24H19N3O4S/c25-21(29)19-17(15-7-3-4-8-16(15)28)18-20(32-22(19)26)24(31)27(23(18)30)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,17-18,20,28H,26H2,(H2,25,29)/t17-,18+,20+/m1/s1.
What are the key properties of (4S,4aR,7aS)-2-amino-4-(2-hydroxyphenyl)-6-naphthalen-2-yl-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carboxamide?
(4S,4aR,7aS)-2-amino-4-(2-hydroxyphenyl)-6-naphthalen-2-yl-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7aS)-2-amino-4-(2-hydroxyphenyl)-6-naphthalen-2-yl-5,7-dioxo-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carboxamide is sourced from PubChem (CID 51671767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).