1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one

C33H35FN5O4S+ — CID 163604704

IUPAC1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one
SMILESCCN1CC[NH+](C(=O)C(O)C(O)c2ccc3c(c2)sc2ncnc(Nc4ccc(OCc5cccc(F)c5)c(C)c4)c23)CC1
InChIInChI=1S/C33H34FN5O4S/c1-3-38-11-13-39(14-12-38)33(42)30(41)29(40)22-7-9-25-27(17-22)44-32-28(25)31(35-19-36-32)37-24-8-10-26(20(2)15-24)43-18-21-5-4-6-23(34)16-21/h4-10,15-17,19,29-30,40-41H,3,11-14,18H2,1-2H3,(H,35,36,37)/p+1
InChIKeyHASUALAYCRCBRX-UHFFFAOYSA-O
MW616.74 g/mol
LogP3.76
Rot. Bonds9

About 1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one

1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one (PubChem CID 163604704) has the molecular formula C33H35FN5O4S+ and a molecular weight of 616.74 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one
PubChem CID163604704
Molecular FormulaC33H35FN5O4S+
Molecular Weight616.74 g/mol
Exact Mass616.24
IUPAC Name1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one
SMILESCCN1CC[NH+](C(=O)C(O)C(O)c2ccc3c(c2)sc2ncnc(Nc4ccc(OCc5cccc(F)c5)c(C)c4)c23)CC1
InChIInChI=1S/C33H34FN5O4S/c1-3-38-11-13-39(14-12-38)33(42)30(41)29(40)22-7-9-25-27(17-22)44-32-28(25)31(35-19-36-32)37-24-8-10-26(20(2)15-24)43-18-21-5-4-6-23(34)16-21/h4-10,15-17,19,29-30,40-41H,3,11-14,18H2,1-2H3,(H,35,36,37)/p+1
InChIKeyHASUALAYCRCBRX-UHFFFAOYSA-O
XLogP3.76
TPSA112.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.74
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one with MolForge

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Related Compounds

acetic acid;2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]propane-1,3-diol
CID 90971753
3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 67020626
2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]peroxycarbonyl]-2-ethylbutanoic acid
CID 123576931
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide
CID 59380440
[2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]oxy]-3-hydroxypropyl] 2,2,2-trifluoroacetate
CID 67358026
2-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]ethylamino]ethanol
CID 59380407
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59380438
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59380476
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-[2-(4-ethylpiperazin-1-yl)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 58346429
1-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one
CID 66877648
N,N-diethyl-2-[3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]quinazolin-6-yl]pyrrol-1-yl]acetamide
CID 143748772
5-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]quinazolin-6-yl]-N-hydroxyfuran-2-carboxamide
CID 143805213

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one?
The IUPAC name of 1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one (CID 163604704) is 1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one.
What is the SMILES notation for 1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one?
The canonical SMILES for 1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one is CCN1CC[NH+](C(=O)C(O)C(O)c2ccc3c(c2)sc2ncnc(Nc4ccc(OCc5cccc(F)c5)c(C)c4)c23)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one?
The InChIKey is HASUALAYCRCBRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H34FN5O4S/c1-3-38-11-13-39(14-12-38)33(42)30(41)29(40)22-7-9-25-27(17-22)44-32-28(25)31(35-19-36-32)37-24-8-10-26(20(2)15-24)43-18-21-5-4-6-23(34)16-21/h4-10,15-17,19,29-30,40-41H,3,11-14,18H2,1-2H3,(H,35,36,37)/p+1.
What are the key properties of 1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one?
1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one has a molecular weight of 616.74 g/mol, XLogP of 3.76, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-ium-1-yl)-3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxypropan-1-one is sourced from PubChem (CID 163604704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).