4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile

C29H28FN5O6S2 — CID 87085216

IUPAC4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile
SMILESC=c1cc(OC)c(OCc2sccc2S(=O)(=O)N2CCOCC2)c/c1=c1/c(=C\N)n(C)c(=O)n1-c1ccc(C#N)cc1F
InChIInChI=1S/C29H28FN5O6S2/c1-18-12-24(39-3)25(41-17-26-27(6-11-42-26)43(37,38)34-7-9-40-10-8-34)14-20(18)28-23(16-32)33(2)29(36)35(28)22-5-4-19(15-31)13-21(22)30/h4-6,11-14,16H,1,7-10,17,32H2,2-3H3/b23-16+,28-20+
InChIKeyZSUOPYILAQTPLQ-ITPSWFQOSA-N
MW625.70 g/mol
LogP1.25
Rot. Bonds7

About 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile

4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile (PubChem CID 87085216) has the molecular formula C29H28FN5O6S2 and a molecular weight of 625.70 g/mol. Its IUPAC name is 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile
PubChem CID87085216
Molecular FormulaC29H28FN5O6S2
Molecular Weight625.70 g/mol
Exact Mass625.15
IUPAC Name4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile
SMILESC=c1cc(OC)c(OCc2sccc2S(=O)(=O)N2CCOCC2)c/c1=c1/c(=C\N)n(C)c(=O)n1-c1ccc(C#N)cc1F
InChIInChI=1S/C29H28FN5O6S2/c1-18-12-24(39-3)25(41-17-26-27(6-11-42-26)43(37,38)34-7-9-40-10-8-34)14-20(18)28-23(16-32)33(2)29(36)35(28)22-5-4-19(15-31)13-21(22)30/h4-6,11-14,16H,1,7-10,17,32H2,2-3H3/b23-16+,28-20+
InChIKeyZSUOPYILAQTPLQ-ITPSWFQOSA-N
XLogP1.25
TPSA141.81 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile (CID 87085216) is 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile is C=c1cc(OC)c(OCc2sccc2S(=O)(=O)N2CCOCC2)c/c1=c1/c(=C\N)n(C)c(=O)n1-c1ccc(C#N)cc1F.
What is the InChIKey of 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile?
The InChIKey is ZSUOPYILAQTPLQ-ITPSWFQOSA-N. The full InChI is InChI=1S/C29H28FN5O6S2/c1-18-12-24(39-3)25(41-17-26-27(6-11-42-26)43(37,38)34-7-9-40-10-8-34)14-20(18)28-23(16-32)33(2)29(36)35(28)22-5-4-19(15-31)13-21(22)30/h4-6,11-14,16H,1,7-10,17,32H2,2-3H3/b23-16+,28-20+.
What are the key properties of 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile?
4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 625.70 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E,5E)-4-(aminomethylidene)-5-[4-methoxy-6-methylidene-3-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]cyclohexa-2,4-dien-1-ylidene]-3-methyl-2-oxoimidazolidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 87085216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).