2-cyclobutylethyl-[2-[5-(3,5-dimethylphenyl)-4-[2-(4-pyridin-4-ylbutylamino)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropanoyl]tin

C35H45N3OSSn — CID 142864307

IUPAC2-cyclobutylethyl-[2-[5-(3,5-dimethylphenyl)-4-[2-(4-pyridin-4-ylbutylamino)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropanoyl]tin
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)[Sn]CCC4CCC4)cc3c2CCNCCCCc2ccncc2)c1
InChIInChI=1S/C29H34N3OS.C6H11.Sn/c1-20-15-21(2)17-23(16-20)27-24(25-18-26(29(3,4)19-33)34-28(25)32-27)10-14-30-11-6-5-7-22-8-12-31-13-9-22;1-2-6-4-3-5-6;/h8-9,12-13,15-18,30,32H,5-7,10-11,14H2,1-4H3;6H,1-5H2;
InChIKeyLJTUMXSHKITHOZ-UHFFFAOYSA-N
MW674.54 g/mol
LogP8.18
Rot. Bonds15

About 2-cyclobutylethyl-[2-[5-(3,5-dimethylphenyl)-4-[2-(4-pyridin-4-ylbutylamino)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropanoyl]tin

2-cyclobutylethyl-[2-[5-(3,5-dimethylphenyl)-4-[2-(4-pyridin-4-ylbutylamino)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropanoyl]tin (PubChem CID 142864307) has the molecular formula C35H45N3OSSn and a molecular weight of 674.54 g/mol. Its IUPAC name is 2-cyclobutylethyl-[2-[5-(3,5-dimethylphenyl)-4-[2-(4-pyridin-4-ylbutylamino)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropanoyl]tin.

Molecular Properties

Compound Name2-cyclobutylethyl-[2-[5-(3,5-dimethylphenyl)-4-[2-(4-pyridin-4-ylbutylamino)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropanoyl]tin
PubChem CID142864307
Molecular FormulaC35H45N3OSSn
Molecular Weight674.54 g/mol
Exact Mass675.23
IUPAC Name2-cyclobutylethyl-[2-[5-(3,5-dimethylphenyl)-4-[2-(4-pyridin-4-ylbutylamino)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropanoyl]tin
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)[Sn]CCC4CCC4)cc3c2CCNCCCCc2ccncc2)c1
InChIInChI=1S/C29H34N3OS.C6H11.Sn/c1-20-15-21(2)17-23(16-20)27-24(25-18-26(29(3,4)19-33)34-28(25)32-27)10-14-30-11-6-5-7-22-8-12-31-13-9-22;1-2-6-4-3-5-6;/h8-9,12-13,15-18,30,32H,5-7,10-11,14H2,1-4H3;6H,1-5H2;
InChIKeyLJTUMXSHKITHOZ-UHFFFAOYSA-N
XLogP8.18
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.54
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylethyl-[2-[5-(3,5-dimethylphenyl)-4-[2-(4-pyridin-4-ylbutylamino)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropanoyl]tin?
The IUPAC name of 2-cyclobutylethyl-[2-[5-(3,5-dimethylphenyl)-4-[2-(4-pyridin-4-ylbutylamino)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropanoyl]tin (CID 142864307) is 2-cyclobutylethyl-[2-[5-(3,5-dimethylphenyl)-4-[2-(4-pyridin-4-ylbutylamino)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropanoyl]tin.
What is the SMILES notation for 2-cyclobutylethyl-[2-[5-(3,5-dimethylphenyl)-4-[2-(4-pyridin-4-ylbutylamino)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropanoyl]tin?
The canonical SMILES for 2-cyclobutylethyl-[2-[5-(3,5-dimethylphenyl)-4-[2-(4-pyridin-4-ylbutylamino)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropanoyl]tin is Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)[Sn]CCC4CCC4)cc3c2CCNCCCCc2ccncc2)c1.
What is the InChIKey of 2-cyclobutylethyl-[2-[5-(3,5-dimethylphenyl)-4-[2-(4-pyridin-4-ylbutylamino)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropanoyl]tin?
The InChIKey is LJTUMXSHKITHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N3OS.C6H11.Sn/c1-20-15-21(2)17-23(16-20)27-24(25-18-26(29(3,4)19-33)34-28(25)32-27)10-14-30-11-6-5-7-22-8-12-31-13-9-22;1-2-6-4-3-5-6;/h8-9,12-13,15-18,30,32H,5-7,10-11,14H2,1-4H3;6H,1-5H2;.
What are the key properties of 2-cyclobutylethyl-[2-[5-(3,5-dimethylphenyl)-4-[2-(4-pyridin-4-ylbutylamino)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropanoyl]tin?
2-cyclobutylethyl-[2-[5-(3,5-dimethylphenyl)-4-[2-(4-pyridin-4-ylbutylamino)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropanoyl]tin has a molecular weight of 674.54 g/mol, XLogP of 8.18, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylethyl-[2-[5-(3,5-dimethylphenyl)-4-[2-(4-pyridin-4-ylbutylamino)ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropanoyl]tin is sourced from PubChem (CID 142864307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).