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

C32H31N3O2S — CID 127040479

IUPAC(4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrol-5-yl]methanone
SMILESCOc1ccc(Cn2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc3sc(-c4ccccc4)cc32)cc1
InChIInChI=1S/C32H31N3O2S/c1-37-27-14-12-25(13-15-27)23-35-28-20-30(26-10-6-3-7-11-26)38-31(28)21-29(35)32(36)34-18-16-33(17-19-34)22-24-8-4-2-5-9-24/h2-15,20-21H,16-19,22-23H2,1H3
InChIKeyFERRSEAGCKTLCL-UHFFFAOYSA-N
MW521.69 g/mol
LogP6.38
Rot. Bonds7

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

(4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrol-5-yl]methanone (PubChem CID 127040479) has the molecular formula C32H31N3O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrol-5-yl]methanone
PubChem CID127040479
Molecular FormulaC32H31N3O2S
Molecular Weight521.69 g/mol
Exact Mass521.21
IUPAC Name(4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrol-5-yl]methanone
SMILESCOc1ccc(Cn2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc3sc(-c4ccccc4)cc32)cc1
InChIInChI=1S/C32H31N3O2S/c1-37-27-14-12-25(13-15-27)23-35-28-20-30(26-10-6-3-7-11-26)38-31(28)21-29(35)32(36)34-18-16-33(17-19-34)22-24-8-4-2-5-9-24/h2-15,20-21H,16-19,22-23H2,1H3
InChIKeyFERRSEAGCKTLCL-UHFFFAOYSA-N
XLogP6.38
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-bromo-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 46052267
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
(4-benzylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 57403942
N-benzyl-4-[(4-methoxyphenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848733
[1-benzyl-4-[(2R)-butan-2-yl]oxyindol-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 93123879
furan-2-yl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 648203
(4-benzylpiperazin-1-yl)-(5-methoxy-1-methylindol-3-yl)methanone
CID 71701392
7-(4-benzylpiperazine-1-carbonyl)-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
CID 3240438
(2,5-dimethylpyrazol-3-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56816524
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
(4-benzylpiperazin-1-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 42755463

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrol-5-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrol-5-yl]methanone (CID 127040479) is (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrol-5-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrol-5-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrol-5-yl]methanone is COc1ccc(Cn2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc3sc(-c4ccccc4)cc32)cc1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrol-5-yl]methanone?
The InChIKey is FERRSEAGCKTLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O2S/c1-37-27-14-12-25(13-15-27)23-35-28-20-30(26-10-6-3-7-11-26)38-31(28)21-29(35)32(36)34-18-16-33(17-19-34)22-24-8-4-2-5-9-24/h2-15,20-21H,16-19,22-23H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrol-5-yl]methanone?
(4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrol-5-yl]methanone has a molecular weight of 521.69 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrol-5-yl]methanone is sourced from PubChem (CID 127040479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).