(5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C28H22N2O2S — CID 41248957

IUPAC(5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC[C@H]1CCc2sc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)c(C#N)c2C1
InChIInChI=1S/C28H22N2O2S/c1-14-10-11-21-19(12-14)20(13-29)28(33-21)30-26(31)24-22-15-6-2-3-7-16(15)23(25(24)27(30)32)18-9-5-4-8-17(18)22/h2-9,14,22-25H,10-12H2,1H3/t14-,22?,23?,24-,25-/m0/s1
InChIKeyKASVCBMQFRDCIL-OJHFHQOOSA-N
MW450.56 g/mol
LogP5.14
Rot. Bonds1

About (5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 41248957) has the molecular formula C28H22N2O2S and a molecular weight of 450.56 g/mol. Its IUPAC name is (5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID41248957
Molecular FormulaC28H22N2O2S
Molecular Weight450.56 g/mol
Exact Mass450.14
IUPAC Name(5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC[C@H]1CCc2sc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)c(C#N)c2C1
InChIInChI=1S/C28H22N2O2S/c1-14-10-11-21-19(12-14)20(13-29)28(33-21)30-26(31)24-22-15-6-2-3-7-16(15)23(25(24)27(30)32)18-9-5-4-8-17(18)22/h2-9,14,22-25H,10-12H2,1H3/t14-,22?,23?,24-,25-/m0/s1
InChIKeyKASVCBMQFRDCIL-OJHFHQOOSA-N
XLogP5.14
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 41248957) is (5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is C[C@H]1CCc2sc(N3C(=O)[C@H]4C5c6ccccc6C(c6ccccc65)[C@@H]4C3=O)c(C#N)c2C1.
What is the InChIKey of (5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is KASVCBMQFRDCIL-OJHFHQOOSA-N. The full InChI is InChI=1S/C28H22N2O2S/c1-14-10-11-21-19(12-14)20(13-29)28(33-21)30-26(31)24-22-15-6-2-3-7-16(15)23(25(24)27(30)32)18-9-5-4-8-17(18)22/h2-9,14,22-25H,10-12H2,1H3/t14-,22?,23?,24-,25-/m0/s1.
What are the key properties of (5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 450.56 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 41248957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).