2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one

C34H49N5OS — CID 58735558

IUPAC2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4CCCC4)cc3c2CCN2CCN(CCN3CCCC3)CC2)c1
InChIInChI=1S/C34H49N5OS/c1-25-21-26(2)23-27(22-25)31-28(9-14-37-16-19-38(20-17-37)18-15-36-10-5-6-11-36)29-24-30(41-32(29)35-31)34(3,4)33(40)39-12-7-8-13-39/h21-24,35H,5-20H2,1-4H3
InChIKeyUDDMEEZJBLDJNR-UHFFFAOYSA-N
MW575.87 g/mol
LogP5.67
Rot. Bonds9

About 2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one

2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 58735558) has the molecular formula C34H49N5OS and a molecular weight of 575.87 g/mol. Its IUPAC name is 2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID58735558
Molecular FormulaC34H49N5OS
Molecular Weight575.87 g/mol
Exact Mass575.37
IUPAC Name2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4CCCC4)cc3c2CCN2CCN(CCN3CCCC3)CC2)c1
InChIInChI=1S/C34H49N5OS/c1-25-21-26(2)23-27(22-25)31-28(9-14-37-16-19-38(20-17-37)18-15-36-10-5-6-11-36)29-24-30(41-32(29)35-31)34(3,4)33(40)39-12-7-8-13-39/h21-24,35H,5-20H2,1-4H3
InChIKeyUDDMEEZJBLDJNR-UHFFFAOYSA-N
XLogP5.67
TPSA45.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.87
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one (CID 58735558) is 2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one is Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4CCCC4)cc3c2CCN2CCN(CCN3CCCC3)CC2)c1.
What is the InChIKey of 2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is UDDMEEZJBLDJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5OS/c1-25-21-26(2)23-27(22-25)31-28(9-14-37-16-19-38(20-17-37)18-15-36-10-5-6-11-36)29-24-30(41-32(29)35-31)34(3,4)33(40)39-12-7-8-13-39/h21-24,35H,5-20H2,1-4H3.
What are the key properties of 2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one?
2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 575.87 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 58735558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).