methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

C9H13N2O2S+ — CID 8934592

IUPACmethyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c1CC[NH2+]C2
InChIInChI=1S/C9H12N2O2S/c1-13-9(12)7-5-2-3-11-4-6(5)14-8(7)10/h11H,2-4,10H2,1H3/p+1
InChIKeyLQZANZIKFLNHAS-UHFFFAOYSA-O
MW213.28 g/mol
LogP-0.26
Rot. Bonds1

About methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 8934592) has the molecular formula C9H13N2O2S+ and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
PubChem CID8934592
Molecular FormulaC9H13N2O2S+
Molecular Weight213.28 g/mol
Exact Mass213.07
IUPAC Namemethyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c1CC[NH2+]C2
InChIInChI=1S/C9H12N2O2S/c1-13-9(12)7-5-2-3-11-4-6(5)14-8(7)10/h11H,2-4,10H2,1H3/p+1
InChIKeyLQZANZIKFLNHAS-UHFFFAOYSA-O
XLogP-0.26
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Analyze methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate with MolForge

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Related Compounds

methyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2756506
dimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate
CID 163298796
methyl 2-amino-6-pentyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 82098115
methyl 2-amino-6-butyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 82098114
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
5-O-tert-butyl 3-O-methyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
CID 122504383
methyl 2-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 90396396
methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate
CID 71777880
propyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 68909741
propyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4551419
methyl 2-amino-6-[4-(trifluoromethyl)pyrimidin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 75365606
methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 146278857

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The IUPAC name of methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 8934592) is methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The canonical SMILES for methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is COC(=O)c1c(N)sc2c1CC[NH2+]C2.
What is the InChIKey of methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
The InChIKey is LQZANZIKFLNHAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12N2O2S/c1-13-9(12)7-5-2-3-11-4-6(5)14-8(7)10/h11H,2-4,10H2,1H3/p+1.
What are the key properties of methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?
methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 213.28 g/mol, XLogP of -0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 8934592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).