6-[(Z)-4-amino-3-ethenylsulfanylpent-3-enyl]-2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione

C29H27ClN6O4S — CID 136620516

IUPAC6-[(Z)-4-amino-3-ethenylsulfanylpent-3-enyl]-2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
SMILESC=CS/C(CCN1C(=O)c2cc3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3cc2C1=O)=C(/C)N
InChIInChI=1S/C29H27ClN6O4S/c1-3-41-24(15(2)31)8-10-36-28(39)18-12-21-22(13-19(18)29(36)40)35-26(34-21)25-20(7-9-32-27(25)38)33-14-23(37)16-5-4-6-17(30)11-16/h3-7,9,11-13,23,37H,1,8,10,14,31H2,2H3,(H,34,35)(H2,32,33,38)/b24-15-/t23-/m1/s1
InChIKeyQXBQXGJDGHLQQT-AUAXKSBWSA-N
MW591.09 g/mol
LogP4.77
Rot. Bonds10

About 6-[(Z)-4-amino-3-ethenylsulfanylpent-3-enyl]-2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione

6-[(Z)-4-amino-3-ethenylsulfanylpent-3-enyl]-2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione (PubChem CID 136620516) has the molecular formula C29H27ClN6O4S and a molecular weight of 591.09 g/mol. Its IUPAC name is 6-[(Z)-4-amino-3-ethenylsulfanylpent-3-enyl]-2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione.

Molecular Properties

Compound Name6-[(Z)-4-amino-3-ethenylsulfanylpent-3-enyl]-2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
PubChem CID136620516
Molecular FormulaC29H27ClN6O4S
Molecular Weight591.09 g/mol
Exact Mass590.15
IUPAC Name6-[(Z)-4-amino-3-ethenylsulfanylpent-3-enyl]-2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione
SMILESC=CS/C(CCN1C(=O)c2cc3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3cc2C1=O)=C(/C)N
InChIInChI=1S/C29H27ClN6O4S/c1-3-41-24(15(2)31)8-10-36-28(39)18-12-21-22(13-19(18)29(36)40)35-26(34-21)25-20(7-9-32-27(25)38)33-14-23(37)16-5-4-6-17(30)11-16/h3-7,9,11-13,23,37H,1,8,10,14,31H2,2H3,(H,34,35)(H2,32,33,38)/b24-15-/t23-/m1/s1
InChIKeyQXBQXGJDGHLQQT-AUAXKSBWSA-N
XLogP4.77
TPSA157.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.09
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-4-amino-3-ethenylsulfanylpent-3-enyl]-2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
The IUPAC name of 6-[(Z)-4-amino-3-ethenylsulfanylpent-3-enyl]-2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione (CID 136620516) is 6-[(Z)-4-amino-3-ethenylsulfanylpent-3-enyl]-2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione.
What is the SMILES notation for 6-[(Z)-4-amino-3-ethenylsulfanylpent-3-enyl]-2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
The canonical SMILES for 6-[(Z)-4-amino-3-ethenylsulfanylpent-3-enyl]-2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione is C=CS/C(CCN1C(=O)c2cc3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3cc2C1=O)=C(/C)N.
What is the InChIKey of 6-[(Z)-4-amino-3-ethenylsulfanylpent-3-enyl]-2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
The InChIKey is QXBQXGJDGHLQQT-AUAXKSBWSA-N. The full InChI is InChI=1S/C29H27ClN6O4S/c1-3-41-24(15(2)31)8-10-36-28(39)18-12-21-22(13-19(18)29(36)40)35-26(34-21)25-20(7-9-32-27(25)38)33-14-23(37)16-5-4-6-17(30)11-16/h3-7,9,11-13,23,37H,1,8,10,14,31H2,2H3,(H,34,35)(H2,32,33,38)/b24-15-/t23-/m1/s1.
What are the key properties of 6-[(Z)-4-amino-3-ethenylsulfanylpent-3-enyl]-2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione?
6-[(Z)-4-amino-3-ethenylsulfanylpent-3-enyl]-2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione has a molecular weight of 591.09 g/mol, XLogP of 4.77, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-4-amino-3-ethenylsulfanylpent-3-enyl]-2-[4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione is sourced from PubChem (CID 136620516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).