(4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate

C15H14FN3O2S — CID 90106153

IUPAC(4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2cc3c(s2)CNCC3)c(F)c1
InChIInChI=1S/C15H14FN3O2S/c16-10-5-9(14(17)18)1-2-11(10)21-15(20)12-6-8-3-4-19-7-13(8)22-12/h1-2,5-6,19H,3-4,7H2,(H3,17,18)
InChIKeyNXTXQRAVVHQKHW-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.04
Rot. Bonds3

About (4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate

(4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate (PubChem CID 90106153) has the molecular formula C15H14FN3O2S and a molecular weight of 319.36 g/mol. Its IUPAC name is (4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Name(4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate
PubChem CID90106153
Molecular FormulaC15H14FN3O2S
Molecular Weight319.36 g/mol
Exact Mass319.08
IUPAC Name(4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2cc3c(s2)CNCC3)c(F)c1
InChIInChI=1S/C15H14FN3O2S/c16-10-5-9(14(17)18)1-2-11(10)21-15(20)12-6-8-3-4-19-7-13(8)22-12/h1-2,5-6,19H,3-4,7H2,(H3,17,18)
InChIKeyNXTXQRAVVHQKHW-UHFFFAOYSA-N
XLogP2.04
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-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

(2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid
CID 90105510
(4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate
CID 175800953
(2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid
CID 53242119
(4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate
CID 90070246
1,2,3,4-tetrahydroisoquinoline-6-carboximidamide
CID 54411310
1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 90106657
(4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate
CID 90018606
(4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 161373997
5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid
CID 118909045
(2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid
CID 159853910
(2-benzoyl-4-carbamimidoylphenyl) benzoate
CID 13106796
4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorobenzenecarboximidamide
CID 107666639

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate?
The IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate (CID 90106153) is (4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for (4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for (4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate is [H]/N=C(\N)c1ccc(OC(=O)c2cc3c(s2)CNCC3)c(F)c1.
What is the InChIKey of (4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate?
The InChIKey is NXTXQRAVVHQKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2S/c16-10-5-9(14(17)18)1-2-11(10)21-15(20)12-6-8-3-4-19-7-13(8)22-12/h1-2,5-6,19H,3-4,7H2,(H3,17,18).
What are the key properties of (4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate?
(4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 90106153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).