(4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone

C27H26FN3O3S — CID 93117126

IUPAC(4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone
SMILESCOc1ccccc1Cn1c(C(=O)N2CCN(C(=O)c3ccc(F)cc3)[C@H](C)C2)cc2ccsc21
InChIInChI=1S/C27H26FN3O3S/c1-18-16-29(12-13-30(18)25(32)19-7-9-22(28)10-8-19)26(33)23-15-20-11-14-35-27(20)31(23)17-21-5-3-4-6-24(21)34-2/h3-11,14-15,18H,12-13,16-17H2,1-2H3/t18-/m1/s1
InChIKeyGOFAVHIHYOIPMP-GOSISDBHSA-N
MW491.59 g/mol
LogP4.89
Rot. Bonds5

About (4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone

(4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone (PubChem CID 93117126) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is (4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone
PubChem CID93117126
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Name(4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone
SMILESCOc1ccccc1Cn1c(C(=O)N2CCN(C(=O)c3ccc(F)cc3)[C@H](C)C2)cc2ccsc21
InChIInChI=1S/C27H26FN3O3S/c1-18-16-29(12-13-30(18)25(32)19-7-9-22(28)10-8-19)26(33)23-15-20-11-14-35-27(20)31(23)17-21-5-3-4-6-24(21)34-2/h3-11,14-15,18H,12-13,16-17H2,1-2H3/t18-/m1/s1
InChIKeyGOFAVHIHYOIPMP-GOSISDBHSA-N
XLogP4.89
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
(4-fluorophenyl)-[(2R)-2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone
CID 93116958
[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 7297153
(2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 93117186
(2-fluorophenyl)-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone
CID 93117059
(2S)-4-[6-[(2-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide
CID 93117208
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
(3-methoxyphenyl)-[2-methyl-4-[6-(2-methylprop-2-enyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone
CID 42797403
[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 93117071
2-methoxy-1-[(2R)-4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]ethanone
CID 93117072
4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide
CID 42797395

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone (CID 93117126) is (4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone is COc1ccccc1Cn1c(C(=O)N2CCN(C(=O)c3ccc(F)cc3)[C@H](C)C2)cc2ccsc21.
What is the InChIKey of (4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is GOFAVHIHYOIPMP-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-18-16-29(12-13-30(18)25(32)19-7-9-22(28)10-8-19)26(33)23-15-20-11-14-35-27(20)31(23)17-21-5-3-4-6-24(21)34-2/h3-11,14-15,18H,12-13,16-17H2,1-2H3/t18-/m1/s1.
What are the key properties of (4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone?
(4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 491.59 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(2R)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 93117126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).