3-(aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one

C23H23N3O2S — CID 58201449

IUPAC3-(aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one
SMILESCn1nccc1-c1sc(C(=O)CC(CN)Cc2ccccc2)cc1-c1ccoc1
InChIInChI=1S/C23H23N3O2S/c1-26-20(7-9-25-26)23-19(18-8-10-28-15-18)13-22(29-23)21(27)12-17(14-24)11-16-5-3-2-4-6-16/h2-10,13,15,17H,11-12,14,24H2,1H3
InChIKeyOREKVXFYWMKSJO-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.80
Rot. Bonds8

About 3-(aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one

3-(aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one (PubChem CID 58201449) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-(aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one
PubChem CID58201449
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name3-(aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one
SMILESCn1nccc1-c1sc(C(=O)CC(CN)Cc2ccccc2)cc1-c1ccoc1
InChIInChI=1S/C23H23N3O2S/c1-26-20(7-9-25-26)23-19(18-8-10-28-15-18)13-22(29-23)21(27)12-17(14-24)11-16-5-3-2-4-6-16/h2-10,13,15,17H,11-12,14,24H2,1H3
InChIKeyOREKVXFYWMKSJO-UHFFFAOYSA-N
XLogP4.80
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-(2-(benzofuran-5-ylmethylamino)ethyl)-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 44418197
N-(2-fluorophenyl)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide
CID 68062171
1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 166675777
3-(2-fluorophenyl)-N~5~-[3-(2-furyl)-1-methylpropyl]-1-methyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 5309489
N-{(1Z)-3-[(furan-2-ylmethyl)amino]-3-oxo-1-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl}benzamide
CID 5733807
3-(4-fluorophenyl)-N-{[5-(furan-2-carbonyl)thiophen-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide
CID 72717522
3-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-5-methoxy-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 91141145
(4S)-4-(aminomethyl)-5-(3,5-difluorophenyl)-1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)pentan-1-one
CID 132251148
N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide
CID 144338963
1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 156810247
1-[(4S)-4-[2-[1-ethyl-3-(2-fluoropropan-2-yl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 170149906
1-[(4-Fluorophenyl)methyl]-N-[1-(furan-2-YL)propan-2-YL]-3-(thiophen-2-YL)-1H-pyrazole-5-carboxamide
CID 20886599

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one?
The IUPAC name of 3-(aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one (CID 58201449) is 3-(aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 3-(aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one?
The canonical SMILES for 3-(aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one is Cn1nccc1-c1sc(C(=O)CC(CN)Cc2ccccc2)cc1-c1ccoc1.
What is the InChIKey of 3-(aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one?
The InChIKey is OREKVXFYWMKSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-26-20(7-9-25-26)23-19(18-8-10-28-15-18)13-22(29-23)21(27)12-17(14-24)11-16-5-3-2-4-6-16/h2-10,13,15,17H,11-12,14,24H2,1H3.
What are the key properties of 3-(aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one?
3-(aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one has a molecular weight of 405.52 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-[4-(furan-3-yl)-5-(2-methylpyrazol-3-yl)thiophen-2-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 58201449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).