[5-(4-benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone

C33H31N3O3S — CID 127039113

IUPAC[5-(4-benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone
SMILESCOc1ccc(Cn2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc3sc(C(=O)c4ccccc4)cc32)cc1
InChIInChI=1S/C33H31N3O3S/c1-39-27-14-12-25(13-15-27)23-36-28-20-31(32(37)26-10-6-3-7-11-26)40-30(28)21-29(36)33(38)35-18-16-34(17-19-35)22-24-8-4-2-5-9-24/h2-15,20-21H,16-19,22-23H2,1H3
InChIKeyZPHGSFNDZGYTOB-UHFFFAOYSA-N
MW549.70 g/mol
LogP5.95
Rot. Bonds8

About [5-(4-benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone

[5-(4-benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone (PubChem CID 127039113) has the molecular formula C33H31N3O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is [5-(4-benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(4-benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone
PubChem CID127039113
Molecular FormulaC33H31N3O3S
Molecular Weight549.70 g/mol
Exact Mass549.21
IUPAC Name[5-(4-benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone
SMILESCOc1ccc(Cn2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc3sc(C(=O)c4ccccc4)cc32)cc1
InChIInChI=1S/C33H31N3O3S/c1-39-27-14-12-25(13-15-27)23-36-28-20-31(32(37)26-10-6-3-7-11-26)40-30(28)21-29(36)33(38)35-18-16-34(17-19-35)22-24-8-4-2-5-9-24/h2-15,20-21H,16-19,22-23H2,1H3
InChIKeyZPHGSFNDZGYTOB-UHFFFAOYSA-N
XLogP5.95
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-(4-benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(4-benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone?
The IUPAC name of [5-(4-benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone (CID 127039113) is [5-(4-benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone.
What is the SMILES notation for [5-(4-benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone?
The canonical SMILES for [5-(4-benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone is COc1ccc(Cn2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc3sc(C(=O)c4ccccc4)cc32)cc1.
What is the InChIKey of [5-(4-benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone?
The InChIKey is ZPHGSFNDZGYTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3S/c1-39-27-14-12-25(13-15-27)23-36-28-20-31(32(37)26-10-6-3-7-11-26)40-30(28)21-29(36)33(38)35-18-16-34(17-19-35)22-24-8-4-2-5-9-24/h2-15,20-21H,16-19,22-23H2,1H3.
What are the key properties of [5-(4-benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone?
[5-(4-benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone has a molecular weight of 549.70 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-benzylpiperazine-1-carbonyl)-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrol-2-yl]-phenylmethanone is sourced from PubChem (CID 127039113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).