3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione

C23H29N3O3S — CID 135214120

IUPAC3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCC(Cc1ccsc1)Nc1c(NC[C@H](Cc2ccc(O)cc2)N(C)C)c(=O)c1=O
InChIInChI=1S/C23H29N3O3S/c1-4-17(11-16-9-10-30-14-16)25-21-20(22(28)23(21)29)24-13-18(26(2)3)12-15-5-7-19(27)8-6-15/h5-10,14,17-18,24-25,27H,4,11-13H2,1-3H3/t17?,18-/m0/s1
InChIKeyBKJQRZBEGDWQPU-ZVAWYAOSSA-N
MW427.57 g/mol
LogP3.07
Rot. Bonds11

About 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione

3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 135214120) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID135214120
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCC(Cc1ccsc1)Nc1c(NC[C@H](Cc2ccc(O)cc2)N(C)C)c(=O)c1=O
InChIInChI=1S/C23H29N3O3S/c1-4-17(11-16-9-10-30-14-16)25-21-20(22(28)23(21)29)24-13-18(26(2)3)12-15-5-7-19(27)8-6-15/h5-10,14,17-18,24-25,27H,4,11-13H2,1-3H3/t17?,18-/m0/s1
InChIKeyBKJQRZBEGDWQPU-ZVAWYAOSSA-N
XLogP3.07
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

acetylene;3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 142400626
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea
CID 135214089
1-thiophen-3-ylbutan-2-ylhydrazine
CID 105201099
3-[[(2R)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-methylamino]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 146513096
N-[2-(dimethylamino)-3-phenylpropyl]-2-methylbutanamide
CID 51075787
2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid
CID 87095543
3-(2-ethylbutyl)thiophene
CID 89133993
3-[1-(4-hydroxyphenyl)propan-2-ylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 143748239
N-ethyl-1-methoxy-3-thiophen-3-ylpropan-2-amine
CID 62604477
5-[methyl(1-thiophen-3-ylpropan-2-yl)amino]pentan-1-ol
CID 111635853
2-[(4-bromophenyl)methyl]-N-ethyl-3-thiophen-3-ylpropan-1-amine
CID 62516264
1-phenyl-N-(2-thiophen-3-ylethyl)butan-2-amine
CID 79007875

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione (CID 135214120) is 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione is CCC(Cc1ccsc1)Nc1c(NC[C@H](Cc2ccc(O)cc2)N(C)C)c(=O)c1=O.
What is the InChIKey of 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is BKJQRZBEGDWQPU-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-4-17(11-16-9-10-30-14-16)25-21-20(22(28)23(21)29)24-13-18(26(2)3)12-15-5-7-19(27)8-6-15/h5-10,14,17-18,24-25,27H,4,11-13H2,1-3H3/t17?,18-/m0/s1.
What are the key properties of 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 427.57 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-4-(1-thiophen-3-ylbutan-2-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 135214120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).