2-(4-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide;2-hydroxypropanoic acid

C19H20N4O3S — CID 159604373

IUPAC2-(4-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.[H]/N=C(\N)c1ccc(-c2cc3cc(/C(N)=N/[H])ccc3s2)cc1
InChIInChI=1S/C16H14N4S.C3H6O3/c17-15(18)10-3-1-9(2-4-10)14-8-12-7-11(16(19)20)5-6-13(12)21-14;1-2(4)3(5)6/h1-8H,(H3,17,18)(H3,19,20);2,4H,1H3,(H,5,6)
InChIKeyMLWUMSNBPXMWPP-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.59
Rot. Bonds4

About 2-(4-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide;2-hydroxypropanoic acid

2-(4-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide;2-hydroxypropanoic acid (PubChem CID 159604373) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-(4-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide;2-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide;2-hydroxypropanoic acid
PubChem CID159604373
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name2-(4-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.[H]/N=C(\N)c1ccc(-c2cc3cc(/C(N)=N/[H])ccc3s2)cc1
InChIInChI=1S/C16H14N4S.C3H6O3/c17-15(18)10-3-1-9(2-4-10)14-8-12-7-11(16(19)20)5-6-13(12)21-14;1-2(4)3(5)6/h1-8H,(H3,17,18)(H3,19,20);2,4H,1H3,(H,5,6)
InChIKeyMLWUMSNBPXMWPP-UHFFFAOYSA-N
XLogP2.59
TPSA157.27 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 52.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4,5-dibromothiophen-2-yl)benzenecarboximidamide;hydrochloride
CID 42614722
2-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 140981325
4-[5-[5-(4-carbamimidoylphenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide
CID 11689909
ethane;4-phenylbenzenecarboximidamide
CID 91221015
7-[3-(4-carbamimidoylphenyl)phenyl]naphthalene-2-carboximidamide
CID 164611720
6-propan-2-ylnaphthalene-2-carboximidamide
CID 138525860
6-carbamimidoyl-N-(3-propan-2-yloxyphenyl)naphthalene-2-carboxamide
CID 11473486
2-(6-carbamimidoylnaphthalen-2-yl)-2-phenylacetic acid;methanesulfonic acid
CID 162176375
4-[5-[5-(4-chlorophenyl)thiophen-2-yl]thiophen-2-yl]benzenecarboximidamide
CID 164946289
2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 67593880
(2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride
CID 86675966
2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid
CID 82253274

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide;2-hydroxypropanoic acid?
The IUPAC name of 2-(4-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide;2-hydroxypropanoic acid (CID 159604373) is 2-(4-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide;2-hydroxypropanoic acid.
What is the SMILES notation for 2-(4-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide;2-hydroxypropanoic acid?
The canonical SMILES for 2-(4-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide;2-hydroxypropanoic acid is CC(O)C(=O)O.[H]/N=C(\N)c1ccc(-c2cc3cc(/C(N)=N/[H])ccc3s2)cc1.
What is the InChIKey of 2-(4-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide;2-hydroxypropanoic acid?
The InChIKey is MLWUMSNBPXMWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S.C3H6O3/c17-15(18)10-3-1-9(2-4-10)14-8-12-7-11(16(19)20)5-6-13(12)21-14;1-2(4)3(5)6/h1-8H,(H3,17,18)(H3,19,20);2,4H,1H3,(H,5,6).
What are the key properties of 2-(4-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide;2-hydroxypropanoic acid?
2-(4-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide;2-hydroxypropanoic acid has a molecular weight of 384.46 g/mol, XLogP of 2.59, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylphenyl)-1-benzothiophene-5-carboximidamide;2-hydroxypropanoic acid is sourced from PubChem (CID 159604373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).