(5R)-5-[2-[5-(difluoromethyl)thiophen-3-yl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione

C20H15F2N3O4S — CID 91356762

IUPAC(5R)-5-[2-[5-(difluoromethyl)thiophen-3-yl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4csc(C(F)F)c4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C20H15F2N3O4S/c1-29-13-3-2-12-8-25(17(26)14(12)7-13)10-20(18(27)23-19(28)24-20)5-4-11-6-15(16(21)22)30-9-11/h2-3,6-9,16,26H,10H2,1H3,(H2,23,24,27,28)/t20-/m1/s1
InChIKeyJSEZSSMFPNXXRS-HXUWFJFHSA-N
MW431.42 g/mol
LogP2.98
Rot. Bonds4

About (5R)-5-[2-[5-(difluoromethyl)thiophen-3-yl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[5-(difluoromethyl)thiophen-3-yl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 91356762) has the molecular formula C20H15F2N3O4S and a molecular weight of 431.42 g/mol. Its IUPAC name is (5R)-5-[2-[5-(difluoromethyl)thiophen-3-yl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[5-(difluoromethyl)thiophen-3-yl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID91356762
Molecular FormulaC20H15F2N3O4S
Molecular Weight431.42 g/mol
Exact Mass431.08
IUPAC Name(5R)-5-[2-[5-(difluoromethyl)thiophen-3-yl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4csc(C(F)F)c4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C20H15F2N3O4S/c1-29-13-3-2-12-8-25(17(26)14(12)7-13)10-20(18(27)23-19(28)24-20)5-4-11-6-15(16(21)22)30-9-11/h2-3,6-9,16,26H,10H2,1H3,(H2,23,24,27,28)/t20-/m1/s1
InChIKeyJSEZSSMFPNXXRS-HXUWFJFHSA-N
XLogP2.98
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[5-(difluoromethyl)thiophen-3-yl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[5-(difluoromethyl)thiophen-3-yl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 91356762) is (5R)-5-[2-[5-(difluoromethyl)thiophen-3-yl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[5-(difluoromethyl)thiophen-3-yl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[5-(difluoromethyl)thiophen-3-yl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2cn(C[C@@]3(C#Cc4csc(C(F)F)c4)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of (5R)-5-[2-[5-(difluoromethyl)thiophen-3-yl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is JSEZSSMFPNXXRS-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H15F2N3O4S/c1-29-13-3-2-12-8-25(17(26)14(12)7-13)10-20(18(27)23-19(28)24-20)5-4-11-6-15(16(21)22)30-9-11/h2-3,6-9,16,26H,10H2,1H3,(H2,23,24,27,28)/t20-/m1/s1.
What are the key properties of (5R)-5-[2-[5-(difluoromethyl)thiophen-3-yl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[5-(difluoromethyl)thiophen-3-yl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 431.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[5-(difluoromethyl)thiophen-3-yl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91356762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).