4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile

C28H30N2O2S — CID 98218431

IUPAC4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile
SMILESCC[C@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3CC[C@@H]4C3=C(C)C)c2C#N)cc1
InChIInChI=1S/C28H30N2O2S/c1-6-15(4)17-7-9-18(10-8-17)23-16(5)33-28(21(23)13-29)30-26(31)24-19-11-12-20(22(19)14(2)3)25(24)27(30)32/h7-10,15,19-20,24-25H,6,11-12H2,1-5H3/t15-,19+,20+,24-,25-/m0/s1
InChIKeyIEKPREJNOKFOGB-CEZRPIRXSA-N
MW458.63 g/mol
LogP6.59
Rot. Bonds4

About 4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile

4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile (PubChem CID 98218431) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is 4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile
PubChem CID98218431
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC Name4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile
SMILESCC[C@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3CC[C@@H]4C3=C(C)C)c2C#N)cc1
InChIInChI=1S/C28H30N2O2S/c1-6-15(4)17-7-9-18(10-8-17)23-16(5)33-28(21(23)13-29)30-26(31)24-19-11-12-20(22(19)14(2)3)25(24)27(30)32/h7-10,15,19-20,24-25H,6,11-12H2,1-5H3/t15-,19+,20+,24-,25-/m0/s1
InChIKeyIEKPREJNOKFOGB-CEZRPIRXSA-N
XLogP6.59
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-[[4-[4-[(2S)-butan-2-yl]phenyl]-3-cyano-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124717167
N-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide
CID 4586733
2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4,5-dimethylthiophene-3-carbonitrile
CID 23351476
(1R,2R,6R,7R)-4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98335824
methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate
CID 903836
3-amino-5-methyl-4-(4-propan-2-ylphenyl)thiophene-2-carbonitrile
CID 82120575
(1R,2S,6S,7R)-4-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98336701
ethyl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
CID 3562935
4-(4-butan-2-ylphenyl)-2-methyl-1,3-thiazole-5-carbonitrile
CID 116867072
propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
CID 25218940
(1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51705795
2-amino-4-(4-butan-2-ylphenyl)furan-3-carbonitrile
CID 82477297

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile?
The IUPAC name of 4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile (CID 98218431) is 4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile.
What is the SMILES notation for 4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile?
The canonical SMILES for 4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile is CC[C@H](C)c1ccc(-c2c(C)sc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3CC[C@@H]4C3=C(C)C)c2C#N)cc1.
What is the InChIKey of 4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile?
The InChIKey is IEKPREJNOKFOGB-CEZRPIRXSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-6-15(4)17-7-9-18(10-8-17)23-16(5)33-28(21(23)13-29)30-26(31)24-19-11-12-20(22(19)14(2)3)25(24)27(30)32/h7-10,15,19-20,24-25H,6,11-12H2,1-5H3/t15-,19+,20+,24-,25-/m0/s1.
What are the key properties of 4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile?
4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile has a molecular weight of 458.63 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-butan-2-yl]phenyl]-2-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-methylthiophene-3-carbonitrile is sourced from PubChem (CID 98218431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).