(4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-(phenylmethoxymethyl)thieno[3,2-b]pyrrol-5-yl]methanone

C34H35N3O3S — CID 127040784

IUPAC(4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-(phenylmethoxymethyl)thieno[3,2-b]pyrrol-5-yl]methanone
SMILESCOc1ccc(Cn2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc3sc(COCc4ccccc4)cc32)cc1
InChIInChI=1S/C34H35N3O3S/c1-39-29-14-12-27(13-15-29)23-37-31-20-30(25-40-24-28-10-6-3-7-11-28)41-33(31)21-32(37)34(38)36-18-16-35(17-19-36)22-26-8-4-2-5-9-26/h2-15,20-21H,16-19,22-25H2,1H3
InChIKeyWQIXEGIFCSKEGM-UHFFFAOYSA-N
MW565.74 g/mol
LogP6.43
Rot. Bonds10

About (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-(phenylmethoxymethyl)thieno[3,2-b]pyrrol-5-yl]methanone

(4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-(phenylmethoxymethyl)thieno[3,2-b]pyrrol-5-yl]methanone (PubChem CID 127040784) has the molecular formula C34H35N3O3S and a molecular weight of 565.74 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-(phenylmethoxymethyl)thieno[3,2-b]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-(phenylmethoxymethyl)thieno[3,2-b]pyrrol-5-yl]methanone
PubChem CID127040784
Molecular FormulaC34H35N3O3S
Molecular Weight565.74 g/mol
Exact Mass565.24
IUPAC Name(4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-(phenylmethoxymethyl)thieno[3,2-b]pyrrol-5-yl]methanone
SMILESCOc1ccc(Cn2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc3sc(COCc4ccccc4)cc32)cc1
InChIInChI=1S/C34H35N3O3S/c1-39-29-14-12-27(13-15-29)23-37-31-20-30(25-40-24-28-10-6-3-7-11-28)41-33(31)21-32(37)34(38)36-18-16-35(17-19-36)22-26-8-4-2-5-9-26/h2-15,20-21H,16-19,22-25H2,1H3
InChIKeyWQIXEGIFCSKEGM-UHFFFAOYSA-N
XLogP6.43
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.74
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-(phenylmethoxymethyl)thieno[3,2-b]pyrrol-5-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-(phenylmethoxymethyl)thieno[3,2-b]pyrrol-5-yl]methanone (CID 127040784) is (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-(phenylmethoxymethyl)thieno[3,2-b]pyrrol-5-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-(phenylmethoxymethyl)thieno[3,2-b]pyrrol-5-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-(phenylmethoxymethyl)thieno[3,2-b]pyrrol-5-yl]methanone is COc1ccc(Cn2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc3sc(COCc4ccccc4)cc32)cc1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-(phenylmethoxymethyl)thieno[3,2-b]pyrrol-5-yl]methanone?
The InChIKey is WQIXEGIFCSKEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O3S/c1-39-29-14-12-27(13-15-29)23-37-31-20-30(25-40-24-28-10-6-3-7-11-28)41-33(31)21-32(37)34(38)36-18-16-35(17-19-36)22-26-8-4-2-5-9-26/h2-15,20-21H,16-19,22-25H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-(phenylmethoxymethyl)thieno[3,2-b]pyrrol-5-yl]methanone?
(4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-(phenylmethoxymethyl)thieno[3,2-b]pyrrol-5-yl]methanone has a molecular weight of 565.74 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-(phenylmethoxymethyl)thieno[3,2-b]pyrrol-5-yl]methanone is sourced from PubChem (CID 127040784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).