5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid

C16H14N2O4S — CID 28895818

IUPAC5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid
SMILESCc1nc2sc3c(c2c(=O)n1Cc1ccc(C(=O)O)o1)CCC3
InChIInChI=1S/C16H14N2O4S/c1-8-17-14-13(10-3-2-4-12(10)23-14)15(19)18(8)7-9-5-6-11(22-9)16(20)21/h5-6H,2-4,7H2,1H3,(H,20,21)
InChIKeyDQLLXVRVTKCGQH-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.59
Rot. Bonds3

About 5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid

5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid (PubChem CID 28895818) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid
PubChem CID28895818
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid
SMILESCc1nc2sc3c(c2c(=O)n1Cc1ccc(C(=O)O)o1)CCC3
InChIInChI=1S/C16H14N2O4S/c1-8-17-14-13(10-3-2-4-12(10)23-14)15(19)18(8)7-9-5-6-11(22-9)16(20)21/h5-6H,2-4,7H2,1H3,(H,20,21)
InChIKeyDQLLXVRVTKCGQH-UHFFFAOYSA-N
XLogP2.59
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

3-[(4-bromophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28690996
5-[(6-carbamoyl-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid
CID 28895850
2,2-dimethyl-3-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28898230
4-[(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 28895467
4-[[10-(2-methoxyethyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]methyl]benzoic acid
CID 28895416
2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28691062
3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 28895639
2-(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)ethanethioamide
CID 39158729
2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 28530788
N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 17020774
5-[(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)methyl]furan-2-carboxylic acid
CID 28895853
(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanylformic acid
CID 23827908

Frequently Asked Questions

What is the IUPAC name of 5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid (CID 28895818) is 5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid is Cc1nc2sc3c(c2c(=O)n1Cc1ccc(C(=O)O)o1)CCC3.
What is the InChIKey of 5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid?
The InChIKey is DQLLXVRVTKCGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-8-17-14-13(10-3-2-4-12(10)23-14)15(19)18(8)7-9-5-6-11(22-9)16(20)21/h5-6H,2-4,7H2,1H3,(H,20,21).
What are the key properties of 5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid?
5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid has a molecular weight of 330.37 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(10-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 28895818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).