1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone

C22H25N3O3S — CID 7414906

IUPAC1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone
SMILESCCn1c(C(=O)N2CCN(C(=O)COc3ccccc3)[C@H](C)C2)cc2ccsc21
InChIInChI=1S/C22H25N3O3S/c1-3-24-19(13-17-9-12-29-22(17)24)21(27)23-10-11-25(16(2)14-23)20(26)15-28-18-7-5-4-6-8-18/h4-9,12-13,16H,3,10-11,14-15H2,1-2H3/t16-/m1/s1
InChIKeyVKUAJLBJYWVFPM-MRXNPFEDSA-N
MW411.53 g/mol
LogP3.47
Rot. Bonds5

About 1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone

1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone (PubChem CID 7414906) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone
PubChem CID7414906
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone
SMILESCCn1c(C(=O)N2CCN(C(=O)COc3ccccc3)[C@H](C)C2)cc2ccsc21
InChIInChI=1S/C22H25N3O3S/c1-3-24-19(13-17-9-12-29-22(17)24)21(27)23-10-11-25(16(2)14-23)20(26)15-28-18-7-5-4-6-8-18/h4-9,12-13,16H,3,10-11,14-15H2,1-2H3/t16-/m1/s1
InChIKeyVKUAJLBJYWVFPM-MRXNPFEDSA-N
XLogP3.47
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone with MolForge

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Related Compounds

1-[(2S)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 7414908
1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone
CID 42797400
1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 46128750
2-methoxy-1-[(2R)-4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]ethanone
CID 93117072
1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 93117058
1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one
CID 7416283
1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42797380
4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42797463
1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93071090
3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one
CID 42797352
4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide
CID 42797395
1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one
CID 42797354

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone (CID 7414906) is 1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone is CCn1c(C(=O)N2CCN(C(=O)COc3ccccc3)[C@H](C)C2)cc2ccsc21.
What is the InChIKey of 1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone?
The InChIKey is VKUAJLBJYWVFPM-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-3-24-19(13-17-9-12-29-22(17)24)21(27)23-10-11-25(16(2)14-23)20(26)15-28-18-7-5-4-6-8-18/h4-9,12-13,16H,3,10-11,14-15H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone?
1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone has a molecular weight of 411.53 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 7414906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).