2-[[(E)-3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]ethanesulfonic acid

C21H25N3O7S2 — CID 74982961

IUPAC2-[[(E)-3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]ethanesulfonic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C=C(\C)C(=O)N(CCCO)CCS(=O)(=O)O)s2)cc1
InChIInChI=1S/C21H25N3O7S2/c1-14(20(26)24(9-2-11-25)10-12-33(28,29)30)13-17-7-8-18(32-17)21(27)31-16-5-3-15(4-6-16)19(22)23/h3-8,13,25H,2,9-12H2,1H3,(H3,22,23)(H,28,29,30)/b14-13+
InChIKeyHESPFXXTEAPSNR-BUHFOSPRSA-N
MW495.58 g/mol
LogP1.75
Rot. Bonds11

About 2-[[(E)-3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]ethanesulfonic acid

2-[[(E)-3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]ethanesulfonic acid (PubChem CID 74982961) has the molecular formula C21H25N3O7S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[[(E)-3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(E)-3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]ethanesulfonic acid
PubChem CID74982961
Molecular FormulaC21H25N3O7S2
Molecular Weight495.58 g/mol
Exact Mass495.11
IUPAC Name2-[[(E)-3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]ethanesulfonic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C=C(\C)C(=O)N(CCCO)CCS(=O)(=O)O)s2)cc1
InChIInChI=1S/C21H25N3O7S2/c1-14(20(26)24(9-2-11-25)10-12-33(28,29)30)13-17-7-8-18(32-17)21(27)31-16-5-3-15(4-6-16)19(22)23/h3-8,13,25H,2,9-12H2,1H3,(H3,22,23)(H,28,29,30)/b14-13+
InChIKeyHESPFXXTEAPSNR-BUHFOSPRSA-N
XLogP1.75
TPSA171.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonyl-1,3-thiazol-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]acetic acid
CID 74983027
(4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride
CID 67640455
2-[[3-[5-(4-carbamimidoyl-3-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]-prop-2-enylamino]ethanesulfonic acid;hydrochloride
CID 140625497
(4-carbamimidoylphenyl) 4-[(E)-3-[[(E)-4-ethoxy-4-oxobut-2-enyl]-prop-2-enylamino]-2-methyl-3-oxoprop-1-enyl]benzoate
CID 68561609
N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide
CID 10152289
4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
CID 6433163
(4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate
CID 67766984
(2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid
CID 90748429
(4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate
CID 54408348
(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 121352993
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
(2S)-2-[(3S)-3-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl-methylamino]-4-methyl-2-oxopentyl]butanedioic acid
CID 157354758

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[[(E)-3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]ethanesulfonic acid (CID 74982961) is 2-[[(E)-3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(E)-3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(E)-3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]ethanesulfonic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C=C(\C)C(=O)N(CCCO)CCS(=O)(=O)O)s2)cc1.
What is the InChIKey of 2-[[(E)-3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]ethanesulfonic acid?
The InChIKey is HESPFXXTEAPSNR-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H25N3O7S2/c1-14(20(26)24(9-2-11-25)10-12-33(28,29)30)13-17-7-8-18(32-17)21(27)31-16-5-3-15(4-6-16)19(22)23/h3-8,13,25H,2,9-12H2,1H3,(H3,22,23)(H,28,29,30)/b14-13+.
What are the key properties of 2-[[(E)-3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]ethanesulfonic acid?
2-[[(E)-3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]ethanesulfonic acid has a molecular weight of 495.58 g/mol, XLogP of 1.75, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]ethanesulfonic acid is sourced from PubChem (CID 74982961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).