2-[[3-[5-(4-carbamimidoyl-3-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]-prop-2-enylamino]ethanesulfonic acid;hydrochloride

C22H27ClFN3O6S2 — CID 140625497

IUPAC2-[[3-[5-(4-carbamimidoyl-3-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]-prop-2-enylamino]ethanesulfonic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)(C)C(=O)N(CC=C)CCS(=O)(=O)O)s2)cc1F
InChIInChI=1S/C22H26FN3O6S2.ClH/c1-4-9-26(10-11-34(29,30)31)21(28)22(2,3)13-15-6-8-18(33-15)20(27)32-14-5-7-16(19(24)25)17(23)12-14;/h4-8,12H,1,9-11,13H2,2-3H3,(H3,24,25)(H,29,30,31);1H
InChIKeyIOCQRZQLSZKSJU-UHFFFAOYSA-N
MW548.06 g/mol
LogP3.28
Rot. Bonds11

About 2-[[3-[5-(4-carbamimidoyl-3-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]-prop-2-enylamino]ethanesulfonic acid;hydrochloride

2-[[3-[5-(4-carbamimidoyl-3-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]-prop-2-enylamino]ethanesulfonic acid;hydrochloride (PubChem CID 140625497) has the molecular formula C22H27ClFN3O6S2 and a molecular weight of 548.06 g/mol. Its IUPAC name is 2-[[3-[5-(4-carbamimidoyl-3-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]-prop-2-enylamino]ethanesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-[[3-[5-(4-carbamimidoyl-3-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]-prop-2-enylamino]ethanesulfonic acid;hydrochloride
PubChem CID140625497
Molecular FormulaC22H27ClFN3O6S2
Molecular Weight548.06 g/mol
Exact Mass547.10
IUPAC Name2-[[3-[5-(4-carbamimidoyl-3-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]-prop-2-enylamino]ethanesulfonic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)(C)C(=O)N(CC=C)CCS(=O)(=O)O)s2)cc1F
InChIInChI=1S/C22H26FN3O6S2.ClH/c1-4-9-26(10-11-34(29,30)31)21(28)22(2,3)13-15-6-8-18(33-15)20(27)32-14-5-7-16(19(24)25)17(23)12-14;/h4-8,12H,1,9-11,13H2,2-3H3,(H3,24,25)(H,29,30,31);1H
InChIKeyIOCQRZQLSZKSJU-UHFFFAOYSA-N
XLogP3.28
TPSA150.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.06
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-(4-carbamimidoyl-3-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]-prop-2-enylamino]ethanesulfonic acid;hydrochloride?
The IUPAC name of 2-[[3-[5-(4-carbamimidoyl-3-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]-prop-2-enylamino]ethanesulfonic acid;hydrochloride (CID 140625497) is 2-[[3-[5-(4-carbamimidoyl-3-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]-prop-2-enylamino]ethanesulfonic acid;hydrochloride.
What is the SMILES notation for 2-[[3-[5-(4-carbamimidoyl-3-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]-prop-2-enylamino]ethanesulfonic acid;hydrochloride?
The canonical SMILES for 2-[[3-[5-(4-carbamimidoyl-3-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]-prop-2-enylamino]ethanesulfonic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)(C)C(=O)N(CC=C)CCS(=O)(=O)O)s2)cc1F.
What is the InChIKey of 2-[[3-[5-(4-carbamimidoyl-3-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]-prop-2-enylamino]ethanesulfonic acid;hydrochloride?
The InChIKey is IOCQRZQLSZKSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O6S2.ClH/c1-4-9-26(10-11-34(29,30)31)21(28)22(2,3)13-15-6-8-18(33-15)20(27)32-14-5-7-16(19(24)25)17(23)12-14;/h4-8,12H,1,9-11,13H2,2-3H3,(H3,24,25)(H,29,30,31);1H.
What are the key properties of 2-[[3-[5-(4-carbamimidoyl-3-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]-prop-2-enylamino]ethanesulfonic acid;hydrochloride?
2-[[3-[5-(4-carbamimidoyl-3-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]-prop-2-enylamino]ethanesulfonic acid;hydrochloride has a molecular weight of 548.06 g/mol, XLogP of 3.28, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-(4-carbamimidoyl-3-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]-prop-2-enylamino]ethanesulfonic acid;hydrochloride is sourced from PubChem (CID 140625497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).