methyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate

C14H16N2O2S2 — CID 103199582

IUPACmethyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2cc3c(s2)CCCCC3)sc1N
InChIInChI=1S/C14H16N2O2S2/c1-18-14(17)11-12(15)20-13(16-11)10-7-8-5-3-2-4-6-9(8)19-10/h7H,2-6,15H2,1H3
InChIKeyJJPYNACMZDOKBD-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.51
Rot. Bonds2

About methyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate

methyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate (PubChem CID 103199582) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is methyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate
PubChem CID103199582
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Namemethyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2cc3c(s2)CCCCC3)sc1N
InChIInChI=1S/C14H16N2O2S2/c1-18-14(17)11-12(15)20-13(16-11)10-7-8-5-3-2-4-6-9(8)19-10/h7H,2-6,15H2,1H3
InChIKeyJJPYNACMZDOKBD-UHFFFAOYSA-N
XLogP3.51
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 5-amino-2-(4,5-dimethylthiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 103199632
dimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate
CID 102953631
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
methyl 5-amino-2-(5-bromothiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 103199710
methyl 2-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 23007302
methyl 5-amino-2-cyclooctyl-1,3-thiazole-4-carboxylate
CID 103199596
methyl 5-amino-2-bromo-1,3-thiazole-4-carboxylate
CID 74890602
3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid
CID 83034923
methyl 5-amino-2-(4-chloro-3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 103199703
methyl 5-amino-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 103199790
methyl 5-amino-2-(1-methylcyclopentyl)-1,3-thiazole-4-carboxylate
CID 103199747
methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate
CID 22492045

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate (CID 103199582) is methyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2cc3c(s2)CCCCC3)sc1N.
What is the InChIKey of methyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is JJPYNACMZDOKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-18-14(17)11-12(15)20-13(16-11)10-7-8-5-3-2-4-6-9(8)19-10/h7H,2-6,15H2,1H3.
What are the key properties of methyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate?
methyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 103199582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).