4-[2-[1-[3-(5-bromothiophen-2-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-(3-chlorobut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

C31H27BrClN5O4S2 — CID 85071940

IUPAC4-[2-[1-[3-(5-bromothiophen-2-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-(3-chlorobut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESCC(Cl)=CCC1(Cc2ccncc2)NC(=CC(=O)c2ccc(C#N)cc2)N(C2C3CN(S(=O)(=O)c4ccc(Br)s4)CC32)C1=O
InChIInChI=1S/C31H27BrClN5O4S2/c1-19(33)8-11-31(15-20-9-12-35-13-10-20)30(40)38(27(36-31)14-25(39)22-4-2-21(16-34)3-5-22)29-23-17-37(18-24(23)29)44(41,42)28-7-6-26(32)43-28/h2-10,12-14,23-24,29,36H,11,15,17-18H2,1H3
InChIKeyBQURWCFWWSYEKU-UHFFFAOYSA-N
MW713.08 g/mol
LogP5.07
Rot. Bonds9

About 4-[2-[1-[3-(5-bromothiophen-2-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-(3-chlorobut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

4-[2-[1-[3-(5-bromothiophen-2-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-(3-chlorobut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (PubChem CID 85071940) has the molecular formula C31H27BrClN5O4S2 and a molecular weight of 713.08 g/mol. Its IUPAC name is 4-[2-[1-[3-(5-bromothiophen-2-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-(3-chlorobut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-[3-(5-bromothiophen-2-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-(3-chlorobut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
PubChem CID85071940
Molecular FormulaC31H27BrClN5O4S2
Molecular Weight713.08 g/mol
Exact Mass711.04
IUPAC Name4-[2-[1-[3-(5-bromothiophen-2-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-(3-chlorobut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESCC(Cl)=CCC1(Cc2ccncc2)NC(=CC(=O)c2ccc(C#N)cc2)N(C2C3CN(S(=O)(=O)c4ccc(Br)s4)CC32)C1=O
InChIInChI=1S/C31H27BrClN5O4S2/c1-19(33)8-11-31(15-20-9-12-35-13-10-20)30(40)38(27(36-31)14-25(39)22-4-2-21(16-34)3-5-22)29-23-17-37(18-24(23)29)44(41,42)28-7-6-26(32)43-28/h2-10,12-14,23-24,29,36H,11,15,17-18H2,1H3
InChIKeyBQURWCFWWSYEKU-UHFFFAOYSA-N
XLogP5.07
TPSA123.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.08
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-[1-[3-(5-bromothiophen-2-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-(3-chlorobut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[3-(5-bromothiophen-2-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-(3-chlorobut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The IUPAC name of 4-[2-[1-[3-(5-bromothiophen-2-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-(3-chlorobut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (CID 85071940) is 4-[2-[1-[3-(5-bromothiophen-2-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-(3-chlorobut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[1-[3-(5-bromothiophen-2-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-(3-chlorobut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[1-[3-(5-bromothiophen-2-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-(3-chlorobut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is CC(Cl)=CCC1(Cc2ccncc2)NC(=CC(=O)c2ccc(C#N)cc2)N(C2C3CN(S(=O)(=O)c4ccc(Br)s4)CC32)C1=O.
What is the InChIKey of 4-[2-[1-[3-(5-bromothiophen-2-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-(3-chlorobut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The InChIKey is BQURWCFWWSYEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrClN5O4S2/c1-19(33)8-11-31(15-20-9-12-35-13-10-20)30(40)38(27(36-31)14-25(39)22-4-2-21(16-34)3-5-22)29-23-17-37(18-24(23)29)44(41,42)28-7-6-26(32)43-28/h2-10,12-14,23-24,29,36H,11,15,17-18H2,1H3.
What are the key properties of 4-[2-[1-[3-(5-bromothiophen-2-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-(3-chlorobut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
4-[2-[1-[3-(5-bromothiophen-2-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-(3-chlorobut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile has a molecular weight of 713.08 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[3-(5-bromothiophen-2-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4-(3-chlorobut-2-enyl)-5-oxo-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is sourced from PubChem (CID 85071940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).