2-[(1S,2R,6R,7S,8R,12S)-5-(3-nitrophenyl)-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

C25H20N4O5S — CID 154808161

IUPAC2-[(1S,2R,6R,7S,8R,12S)-5-(3-nitrophenyl)-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
SMILESN#Cc1c(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]5ON=C(c6cccc([N+](=O)[O-])c6)[C@@H]45)[C@@H]3C2=O)sc2c1CCCC2
InChIInChI=1S/C25H20N4O5S/c26-10-16-13-6-1-2-7-17(13)35-25(16)28-23(30)18-14-9-15(19(18)24(28)31)22-20(14)21(27-34-22)11-4-3-5-12(8-11)29(32)33/h3-5,8,14-15,18-20,22H,1-2,6-7,9H2/t14-,15+,18-,19+,20-,22-/m1/s1
InChIKeyBOGPDTNBBYAQKN-VLSUTZIASA-N
MW488.53 g/mol
LogP3.58
Rot. Bonds3

About 2-[(1S,2R,6R,7S,8R,12S)-5-(3-nitrophenyl)-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,2R,6R,7S,8R,12S)-5-(3-nitrophenyl)-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 154808161) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[(1S,2R,6R,7S,8R,12S)-5-(3-nitrophenyl)-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,2R,6R,7S,8R,12S)-5-(3-nitrophenyl)-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 CID154808161
Molecular FormulaC25H20N4O5S
Molecular Weight488.53 g/mol
Exact Mass488.12
IUPAC Name2-[(1S,2R,6R,7S,8R,12S)-5-(3-nitrophenyl)-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
SMILESN#Cc1c(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]5ON=C(c6cccc([N+](=O)[O-])c6)[C@@H]45)[C@@H]3C2=O)sc2c1CCCC2
InChIInChI=1S/C25H20N4O5S/c26-10-16-13-6-1-2-7-17(13)35-25(16)28-23(30)18-14-9-15(19(18)24(28)31)22-20(14)21(27-34-22)11-4-3-5-12(8-11)29(32)33/h3-5,8,14-15,18-20,22H,1-2,6-7,9H2/t14-,15+,18-,19+,20-,22-/m1/s1
InChIKeyBOGPDTNBBYAQKN-VLSUTZIASA-N
XLogP3.58
TPSA125.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,6R,7S,8R,12S)-5-(3-nitrophenyl)-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,2R,6R,7S,8R,12S)-5-(3-nitrophenyl)-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 154808161) is 2-[(1S,2R,6R,7S,8R,12S)-5-(3-nitrophenyl)-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,2R,6R,7S,8R,12S)-5-(3-nitrophenyl)-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,2R,6R,7S,8R,12S)-5-(3-nitrophenyl)-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 N#Cc1c(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]5ON=C(c6cccc([N+](=O)[O-])c6)[C@@H]45)[C@@H]3C2=O)sc2c1CCCC2.
What is the InChIKey of 2-[(1S,2R,6R,7S,8R,12S)-5-(3-nitrophenyl)-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 BOGPDTNBBYAQKN-VLSUTZIASA-N. The full InChI is InChI=1S/C25H20N4O5S/c26-10-16-13-6-1-2-7-17(13)35-25(16)28-23(30)18-14-9-15(19(18)24(28)31)22-20(14)21(27-34-22)11-4-3-5-12(8-11)29(32)33/h3-5,8,14-15,18-20,22H,1-2,6-7,9H2/t14-,15+,18-,19+,20-,22-/m1/s1.
What are the key properties of 2-[(1S,2R,6R,7S,8R,12S)-5-(3-nitrophenyl)-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,2R,6R,7S,8R,12S)-5-(3-nitrophenyl)-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 488.53 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,6R,7S,8R,12S)-5-(3-nitrophenyl)-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 154808161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).