ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate

C19H23N3O6S2 — CID 43076440

IUPACethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc(OC)cc3)CC2)o1
InChIInChI=1S/C19H23N3O6S2/c1-3-27-18(23)16-8-9-17(28-16)30(24,25)22-12-10-21(11-13-22)19(29)20-14-4-6-15(26-2)7-5-14/h4-9H,3,10-13H2,1-2H3,(H,20,29)
InChIKeyVBQVEEAJBKCXPT-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.17
Rot. Bonds6

About ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 43076440) has the molecular formula C19H23N3O6S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID43076440
Molecular FormulaC19H23N3O6S2
Molecular Weight453.54 g/mol
Exact Mass453.10
IUPAC Nameethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc(OC)cc3)CC2)o1
InChIInChI=1S/C19H23N3O6S2/c1-3-27-18(23)16-8-9-17(28-16)30(24,25)22-12-10-21(11-13-22)19(29)20-14-4-6-15(26-2)7-5-14/h4-9H,3,10-13H2,1-2H3,(H,20,29)
InChIKeyVBQVEEAJBKCXPT-UHFFFAOYSA-N
XLogP2.17
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659962
ethyl 5-[4-[(4-ethylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650662
ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55692469
5-[4-[(3-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 43076337
diethyl 5-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19711698
ethyl 5-[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55961526
ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55961655
ethyl 5-[4-[2-[(2R)-oxolan-2-yl]acetyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 51949011
ethyl 5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 46464437
4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 8681189
ethyl 5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55692395
ethyl 5-[4-[1-(4-tert-butylphenyl)cyclopropanecarbonyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55965966

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate (CID 43076440) is ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc(OC)cc3)CC2)o1.
What is the InChIKey of ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is VBQVEEAJBKCXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S2/c1-3-27-18(23)16-8-9-17(28-16)30(24,25)22-12-10-21(11-13-22)19(29)20-14-4-6-15(26-2)7-5-14/h4-9H,3,10-13H2,1-2H3,(H,20,29).
What are the key properties of ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(4-methoxyphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 43076440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).