4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C24H24N2O5S — CID 89194625

IUPAC4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCCC12OC(CCOS)(C[C@@H]1OC)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C24H24N2O5S/c1-3-24-18(29-2)12-23(31-24,10-11-30-32)19-20(24)22(28)26(21(19)27)17-9-8-14(13-25)15-6-4-5-7-16(15)17/h4-9,18-20,32H,3,10-12H2,1-2H3/t18-,19+,20-,23?,24?/m0/s1
InChIKeyBWHHCMCFNJQUBI-CAEZZUPXSA-N
MW452.53 g/mol
LogP3.41
Rot. Bonds6

About 4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 89194625) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID89194625
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCCC12OC(CCOS)(C[C@@H]1OC)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C24H24N2O5S/c1-3-24-18(29-2)12-23(31-24,10-11-30-32)19-20(24)22(28)26(21(19)27)17-9-8-14(13-25)15-6-4-5-7-16(15)17/h4-9,18-20,32H,3,10-12H2,1-2H3/t18-,19+,20-,23?,24?/m0/s1
InChIKeyBWHHCMCFNJQUBI-CAEZZUPXSA-N
XLogP3.41
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2R,6S,8R,10S)-1-ethyl-3,5-dioxo-7-(2-sulfanyloxyethyl)-11-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecan-4-yl]naphthalene-1-carbonitrile
CID 89194593
4-[7-(2-hydroxyethyl)-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 23395255
4-[(3aS,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 71020769
4-[(5S,7aS)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 142104856
2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate
CID 173091634
4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 23395035
4-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 152941133
4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 68902786
4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid
CID 68544335
4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 68906763
4-[(3aS,4R,7R,7aR)-4-methyl-1,3-dioxo-7-[2-[(2-phenyl-3,4-dihydropyrazol-5-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 70917571
4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 68542972

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 89194625) is 4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is CCC12OC(CCOS)(C[C@@H]1OC)[C@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]12.
What is the InChIKey of 4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is BWHHCMCFNJQUBI-CAEZZUPXSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-3-24-18(29-2)12-23(31-24,10-11-30-32)19-20(24)22(28)26(21(19)27)17-9-8-14(13-25)15-6-4-5-7-16(15)17/h4-9,18-20,32H,3,10-12H2,1-2H3/t18-,19+,20-,23?,24?/m0/s1.
What are the key properties of 4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 452.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 89194625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).