(5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate

C22H20Br2N4O3S — CID 18835679

IUPAC(5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2c(Br)cc(Br)c3cccnc23)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2
InChIInChI=1S/C22H20Br2N4O3S/c1-10-16-14(27-28-21(25)32)8-22(2,3)9-15(16)30-18(10)20(29)31-19-13(24)7-12(23)11-5-4-6-26-17(11)19/h4-7H,8-9H2,1-3H3,(H3,25,28,32)/b27-14-
InChIKeyDXAIVCOPGALVME-VYYCAZPPSA-N
MW580.30 g/mol
LogP5.39
Rot. Bonds3

About (5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate

(5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate (PubChem CID 18835679) has the molecular formula C22H20Br2N4O3S and a molecular weight of 580.30 g/mol. Its IUPAC name is (5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
PubChem CID18835679
Molecular FormulaC22H20Br2N4O3S
Molecular Weight580.30 g/mol
Exact Mass577.96
IUPAC Name(5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2c(Br)cc(Br)c3cccnc23)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2
InChIInChI=1S/C22H20Br2N4O3S/c1-10-16-14(27-28-21(25)32)8-22(2,3)9-15(16)30-18(10)20(29)31-19-13(24)7-12(23)11-5-4-6-26-17(11)19/h4-7H,8-9H2,1-3H3,(H3,25,28,32)/b27-14-
InChIKeyDXAIVCOPGALVME-VYYCAZPPSA-N
XLogP5.39
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.30
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_J(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of (5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate (CID 18835679) is (5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for (5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for (5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2c(Br)cc(Br)c3cccnc23)oc2c1/C(=N\NC(N)=S)CC(C)(C)C2.
What is the InChIKey of (5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is DXAIVCOPGALVME-VYYCAZPPSA-N. The full InChI is InChI=1S/C22H20Br2N4O3S/c1-10-16-14(27-28-21(25)32)8-22(2,3)9-15(16)30-18(10)20(29)31-19-13(24)7-12(23)11-5-4-6-26-17(11)19/h4-7H,8-9H2,1-3H3,(H3,25,28,32)/b27-14-.
What are the key properties of (5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate?
(5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 580.30 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dibromoquinolin-8-yl) (4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 18835679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).