[3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate

C23H28BrClN2O3S — CID 176804537

IUPAC[3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate
SMILESCCn1c(-c2cccnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2c(Cl)c(Br)sc21
InChIInChI=1S/C23H28BrClN2O3S/c1-7-27-20(15-9-8-10-26-19(15)13(2)29-6)16(11-23(4,5)12-30-14(3)28)17-18(25)21(24)31-22(17)27/h8-10,13H,7,11-12H2,1-6H3/t13-/m0/s1
InChIKeyIAFMXWIULJENSY-ZDUSSCGKSA-N
MW527.91 g/mol
LogP7.04
Rot. Bonds8

About [3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate

[3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate (PubChem CID 176804537) has the molecular formula C23H28BrClN2O3S and a molecular weight of 527.91 g/mol. Its IUPAC name is [3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate
PubChem CID176804537
Molecular FormulaC23H28BrClN2O3S
Molecular Weight527.91 g/mol
Exact Mass526.07
IUPAC Name[3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate
SMILESCCn1c(-c2cccnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2c(Cl)c(Br)sc21
InChIInChI=1S/C23H28BrClN2O3S/c1-7-27-20(15-9-8-10-26-19(15)13(2)29-6)16(11-23(4,5)12-30-14(3)28)17-18(25)21(24)31-22(17)27/h8-10,13H,7,11-12H2,1-6H3/t13-/m0/s1
InChIKeyIAFMXWIULJENSY-ZDUSSCGKSA-N
XLogP7.04
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.91
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate with MolForge

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Related Compounds

[3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
CID 178104437
[3-[5-bromo-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane
CID 156679001
[3-[2-[2-(1-methoxyethyl)-3-pyridinyl]-1-[2-(oxan-4-yloxy)ethyl]-5-(1,3-thiazol-4-yl)indol-3-yl]-2,2-dimethylpropyl] acetate
CID 176980084
[3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane
CID 178086916
tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 170238288
3-[4-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]pyrrolo[3,2-b]pyridin-5-yl]-1,3-thiazol-2-yl]propanoic acid
CID 175892965
[3-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
CID 174216676
[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate
CID 156737051
3-[5-[(Z)-1-(3-ethoxybutan-2-ylideneamino)prop-1-enyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol;methanamine
CID 176980090
[3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
CID 178104231
3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indole-5-carbonitrile
CID 175590849
3-[5-bromo-1-(3-isocyanocyclobutyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol
CID 176749517

Frequently Asked Questions

What is the IUPAC name of [3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate (CID 176804537) is [3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate is CCn1c(-c2cccnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2c(Cl)c(Br)sc21.
What is the InChIKey of [3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate?
The InChIKey is IAFMXWIULJENSY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H28BrClN2O3S/c1-7-27-20(15-9-8-10-26-19(15)13(2)29-6)16(11-23(4,5)12-30-14(3)28)17-18(25)21(24)31-22(17)27/h8-10,13H,7,11-12H2,1-6H3/t13-/m0/s1.
What are the key properties of [3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate?
[3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 527.91 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-bromo-3-chloro-6-ethyl-5-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]thieno[2,3-b]pyrrol-4-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 176804537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).