3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione

C27H24N4O5S — CID 142857004

IUPAC3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione
SMILESO=C(c1cccs1)N1CCN(C(=O)c2cccc(Nc3c(NCc4ccccc4)c(=O)c3=O)c2O)CC1
InChIInChI=1S/C27H24N4O5S/c32-23-18(26(35)30-11-13-31(14-12-30)27(36)20-10-5-15-37-20)8-4-9-19(23)29-22-21(24(33)25(22)34)28-16-17-6-2-1-3-7-17/h1-10,15,28-29,32H,11-14,16H2
InChIKeySENXIIWZWPDFAO-UHFFFAOYSA-N
MW516.58 g/mol
LogP3.00
Rot. Bonds7

About 3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione

3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione (PubChem CID 142857004) has the molecular formula C27H24N4O5S and a molecular weight of 516.58 g/mol. Its IUPAC name is 3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione
PubChem CID142857004
Molecular FormulaC27H24N4O5S
Molecular Weight516.58 g/mol
Exact Mass516.15
IUPAC Name3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione
SMILESO=C(c1cccs1)N1CCN(C(=O)c2cccc(Nc3c(NCc4ccccc4)c(=O)c3=O)c2O)CC1
InChIInChI=1S/C27H24N4O5S/c32-23-18(26(35)30-11-13-31(14-12-30)27(36)20-10-5-15-37-20)8-4-9-19(23)29-22-21(24(33)25(22)34)28-16-17-6-2-1-3-7-17/h1-10,15,28-29,32H,11-14,16H2
InChIKeySENXIIWZWPDFAO-UHFFFAOYSA-N
XLogP3.00
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol
CID 142180643
4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol
CID 142262636
3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane
CID 142180304
[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium
CID 163604763
3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 59068176
4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane
CID 142810409
1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane
CID 142180399
3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 91302928
3-(benzylamino)-2-[2-hydroxy-3-(3-hydroxypyrrolidine-1-carbonyl)anilino]cyclobut-2-en-1-one;ethane
CID 142810285
(2,3-dichlorophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 18115100
(4-benzhydrylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 1154208

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione (CID 142857004) is 3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione is O=C(c1cccs1)N1CCN(C(=O)c2cccc(Nc3c(NCc4ccccc4)c(=O)c3=O)c2O)CC1.
What is the InChIKey of 3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is SENXIIWZWPDFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5S/c32-23-18(26(35)30-11-13-31(14-12-30)27(36)20-10-5-15-37-20)8-4-9-19(23)29-22-21(24(33)25(22)34)28-16-17-6-2-1-3-7-17/h1-10,15,28-29,32H,11-14,16H2.
What are the key properties of 3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione?
3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 516.58 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142857004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).