methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate

C16H14N4O3S — CID 91647427

IUPACmethyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1/C=N/Nc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C16H14N4O3S/c1-22-16(21)13-9(5-6-23-13)7-19-20-14-12-10-3-2-4-11(10)24-15(12)18-8-17-14/h5-8H,2-4H2,1H3,(H,17,18,20)/b19-7+
InChIKeyDVLCHFMQGNRADU-FBCYGCLPSA-N
MW342.38 g/mol
LogP3.01
Rot. Bonds4

About methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate

methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate (PubChem CID 91647427) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate
PubChem CID91647427
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Namemethyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1/C=N/Nc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C16H14N4O3S/c1-22-16(21)13-9(5-6-23-13)7-19-20-14-12-10-3-2-4-11(10)24-15(12)18-8-17-14/h5-8H,2-4H2,1H3,(H,17,18,20)/b19-7+
InChIKeyDVLCHFMQGNRADU-FBCYGCLPSA-N
XLogP3.01
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate
CID 3856017
N-[(Z)-(2-methylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58379466
2-methoxy-4-[(Z)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]phenol
CID 135938380
2-[4-[(Z)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]phenoxy]acetate
CID 9409283
N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409302
5-ethoxy-2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
CID 135459550
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
N-[(E)-naphthalen-1-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 46174660
N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 6084654
N-[(4-fluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3148106
N-[(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3816268
N-[(Z)-1-(furan-2-yl)ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409427

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate (CID 91647427) is methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate is COC(=O)c1occc1/C=N/Nc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate?
The InChIKey is DVLCHFMQGNRADU-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-22-16(21)13-9(5-6-23-13)7-19-20-14-12-10-3-2-4-11(10)24-15(12)18-8-17-14/h5-8H,2-4H2,1H3,(H,17,18,20)/b19-7+.
What are the key properties of methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate?
methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate has a molecular weight of 342.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate is sourced from PubChem (CID 91647427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).