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

C25H20ClN3O3S — CID 154808168

IUPAC2-[(1S,2R,6R,7S,8R,12S)-5-(2-chlorophenyl)-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(c6ccccc6Cl)[C@@H]45)[C@@H]3C2=O)sc2c1CCCC2
InChIInChI=1S/C25H20ClN3O3S/c26-16-7-3-1-6-12(16)21-20-13-9-14(22(20)32-28-21)19-18(13)23(30)29(24(19)31)25-15(10-27)11-5-2-4-8-17(11)33-25/h1,3,6-7,13-14,18-20,22H,2,4-5,8-9H2/t13-,14+,18-,19+,20-,22-/m1/s1
InChIKeyYDZPFKLYFNJRDD-UAMFGBHFSA-N
MW477.97 g/mol
LogP4.33
Rot. Bonds2

About 2-[(1S,2R,6R,7S,8R,12S)-5-(2-chlorophenyl)-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-(2-chlorophenyl)-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 154808168) has the molecular formula C25H20ClN3O3S and a molecular weight of 477.97 g/mol. Its IUPAC name is 2-[(1S,2R,6R,7S,8R,12S)-5-(2-chlorophenyl)-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-(2-chlorophenyl)-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 CID154808168
Molecular FormulaC25H20ClN3O3S
Molecular Weight477.97 g/mol
Exact Mass477.09
IUPAC Name2-[(1S,2R,6R,7S,8R,12S)-5-(2-chlorophenyl)-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(c6ccccc6Cl)[C@@H]45)[C@@H]3C2=O)sc2c1CCCC2
InChIInChI=1S/C25H20ClN3O3S/c26-16-7-3-1-6-12(16)21-20-13-9-14(22(20)32-28-21)19-18(13)23(30)29(24(19)31)25-15(10-27)11-5-2-4-8-17(11)33-25/h1,3,6-7,13-14,18-20,22H,2,4-5,8-9H2/t13-,14+,18-,19+,20-,22-/m1/s1
InChIKeyYDZPFKLYFNJRDD-UAMFGBHFSA-N
XLogP4.33
TPSA82.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,6R,7S,8R,12S)-5-(2-chlorophenyl)-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

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Related Compounds

2-[5-(4-methylphenyl)-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 4888855
2-[5-(4-methoxyphenyl)-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 4890750
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
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
(1R,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-10-(2,6-dimethylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124797626
2-[(1S,2R,3R,7R,8R,9R,10S,14S)-5-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98301205
2-[(1R,2R,3R,7R,8R,9R,10S,14R)-5-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98301202
2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 98292847
2-[(3R,3aR,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98232401
(1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 98072911
2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98375278
2-[(3R,3aS,6aS)-2-(2-methylphenyl)-4,6-dioxo-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 98375458

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,6R,7S,8R,12S)-5-(2-chlorophenyl)-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-(2-chlorophenyl)-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 154808168) is 2-[(1S,2R,6R,7S,8R,12S)-5-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-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(c6ccccc6Cl)[C@@H]45)[C@@H]3C2=O)sc2c1CCCC2.
What is the InChIKey of 2-[(1S,2R,6R,7S,8R,12S)-5-(2-chlorophenyl)-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 YDZPFKLYFNJRDD-UAMFGBHFSA-N. The full InChI is InChI=1S/C25H20ClN3O3S/c26-16-7-3-1-6-12(16)21-20-13-9-14(22(20)32-28-21)19-18(13)23(30)29(24(19)31)25-15(10-27)11-5-2-4-8-17(11)33-25/h1,3,6-7,13-14,18-20,22H,2,4-5,8-9H2/t13-,14+,18-,19+,20-,22-/m1/s1.
What are the key properties of 2-[(1S,2R,6R,7S,8R,12S)-5-(2-chlorophenyl)-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-(2-chlorophenyl)-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 477.97 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,6R,7S,8R,12S)-5-(2-chlorophenyl)-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 154808168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).