2,2-dimethyl-1-[(2R)-2-methyl-4-[6-[(1R)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one

C25H31N3O2S — CID 93117088

IUPAC2,2-dimethyl-1-[(2R)-2-methyl-4-[6-[(1R)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)c2cc3ccsc3n2[C@H](C)c2ccccc2)CCN1C(=O)C(C)(C)C
InChIInChI=1S/C25H31N3O2S/c1-17-16-26(12-13-27(17)24(30)25(3,4)5)22(29)21-15-20-11-14-31-23(20)28(21)18(2)19-9-7-6-8-10-19/h6-11,14-15,17-18H,12-13,16H2,1-5H3/t17-,18-/m1/s1
InChIKeyOQNCFEXXKVHLGX-QZTJIDSGSA-N
MW437.61 g/mol
LogP5.03
Rot. Bonds3

About 2,2-dimethyl-1-[(2R)-2-methyl-4-[6-[(1R)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[(2R)-2-methyl-4-[6-[(1R)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one (PubChem CID 93117088) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(2R)-2-methyl-4-[6-[(1R)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(2R)-2-methyl-4-[6-[(1R)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one
PubChem CID93117088
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name2,2-dimethyl-1-[(2R)-2-methyl-4-[6-[(1R)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)c2cc3ccsc3n2[C@H](C)c2ccccc2)CCN1C(=O)C(C)(C)C
InChIInChI=1S/C25H31N3O2S/c1-17-16-26(12-13-27(17)24(30)25(3,4)5)22(29)21-15-20-11-14-31-23(20)28(21)18(2)19-9-7-6-8-10-19/h6-11,14-15,17-18H,12-13,16H2,1-5H3/t17-,18-/m1/s1
InChIKeyOQNCFEXXKVHLGX-QZTJIDSGSA-N
XLogP5.03
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-1-[(2R)-2-methyl-4-[6-[(1R)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

[6-(1-phenylethyl)thieno[2,3-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 42797249
1-[6-[(1S)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide
CID 7216984
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
1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42797380
1-[4-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-chloropropan-1-one
CID 42797354
1-[(2S)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 7414908
1-[(2R)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 7414906
N,6-bis(1-phenylethyl)thieno[2,3-b]pyrrole-5-carboxamide
CID 42797250
1-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone
CID 42797400
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-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 46128750
1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one
CID 7416283

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(2R)-2-methyl-4-[6-[(1R)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(2R)-2-methyl-4-[6-[(1R)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one (CID 93117088) is 2,2-dimethyl-1-[(2R)-2-methyl-4-[6-[(1R)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(2R)-2-methyl-4-[6-[(1R)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(2R)-2-methyl-4-[6-[(1R)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one is C[C@@H]1CN(C(=O)c2cc3ccsc3n2[C@H](C)c2ccccc2)CCN1C(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-1-[(2R)-2-methyl-4-[6-[(1R)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one?
The InChIKey is OQNCFEXXKVHLGX-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-17-16-26(12-13-27(17)24(30)25(3,4)5)22(29)21-15-20-11-14-31-23(20)28(21)18(2)19-9-7-6-8-10-19/h6-11,14-15,17-18H,12-13,16H2,1-5H3/t17-,18-/m1/s1.
What are the key properties of 2,2-dimethyl-1-[(2R)-2-methyl-4-[6-[(1R)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[(2R)-2-methyl-4-[6-[(1R)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one has a molecular weight of 437.61 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(2R)-2-methyl-4-[6-[(1R)-1-phenylethyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 93117088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).