2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C27H25N3O5S — CID 51028360

IUPAC2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3sc5c(c3C#N)CCCC5)C(=O)[C@H]42)cc1OC
InChIInChI=1S/C27H25N3O5S/c1-33-17-8-7-12(9-18(17)34-2)23-22-14-10-15(24(22)35-29-23)21-20(14)25(31)30(26(21)32)27-16(11-28)13-5-3-4-6-19(13)36-27/h7-9,14-15,20-22,24H,3-6,10H2,1-2H3/t14-,15+,20+,21-,22+,24+/m1/s1
InChIKeyISHGIAAYFOOEAK-LNXZPFJQSA-N
MW503.58 g/mol
LogP3.69
Rot. Bonds4

About 2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 51028360) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID51028360
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Name2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3sc5c(c3C#N)CCCC5)C(=O)[C@H]42)cc1OC
InChIInChI=1S/C27H25N3O5S/c1-33-17-8-7-12(9-18(17)34-2)23-22-14-10-15(24(22)35-29-23)21-20(14)25(31)30(26(21)32)27-16(11-28)13-5-3-4-6-19(13)36-27/h7-9,14-15,20-22,24H,3-6,10H2,1-2H3/t14-,15+,20+,21-,22+,24+/m1/s1
InChIKeyISHGIAAYFOOEAK-LNXZPFJQSA-N
XLogP3.69
TPSA101.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 51028360) is 2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is COc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3sc5c(c3C#N)CCCC5)C(=O)[C@H]42)cc1OC.
What is the InChIKey of 2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is ISHGIAAYFOOEAK-LNXZPFJQSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-33-17-8-7-12(9-18(17)34-2)23-22-14-10-15(24(22)35-29-23)21-20(14)25(31)30(26(21)32)27-16(11-28)13-5-3-4-6-19(13)36-27/h7-9,14-15,20-22,24H,3-6,10H2,1-2H3/t14-,15+,20+,21-,22+,24+/m1/s1.
What are the key properties of 2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 503.58 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 51028360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).