3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride

C23H24ClN3O4S — CID 70075040

IUPAC3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2sc(CC(C(=O)O)c3ccc(OC[C@@H]4CCC(=O)N4)cc3)cc2c1
InChIInChI=1S/C23H23N3O4S.ClH/c24-22(25)14-3-7-20-15(9-14)10-18(31-20)11-19(23(28)29)13-1-5-17(6-2-13)30-12-16-4-8-21(27)26-16;/h1-3,5-7,9-10,16,19H,4,8,11-12H2,(H3,24,25)(H,26,27)(H,28,29);1H/t16-,19?;/m0./s1
InChIKeyQMIFENRIBVHOPB-IFWFERPOSA-N
MW473.98 g/mol
LogP3.68
Rot. Bonds8

About 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride

3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride (PubChem CID 70075040) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride
PubChem CID70075040
Molecular FormulaC23H24ClN3O4S
Molecular Weight473.98 g/mol
Exact Mass473.12
IUPAC Name3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2sc(CC(C(=O)O)c3ccc(OC[C@@H]4CCC(=O)N4)cc3)cc2c1
InChIInChI=1S/C23H23N3O4S.ClH/c24-22(25)14-3-7-20-15(9-14)10-18(31-20)11-19(23(28)29)13-1-5-17(6-2-13)30-12-16-4-8-21(27)26-16;/h1-3,5-7,9-10,16,19H,4,8,11-12H2,(H3,24,25)(H,26,27)(H,28,29);1H/t16-,19?;/m0./s1
InChIKeyQMIFENRIBVHOPB-IFWFERPOSA-N
XLogP3.68
TPSA125.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 53.68
H-Bond Donors ≤ 54
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

3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 57007860
3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 139614565
2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoic acid;dihydrochloride
CID 70073827
3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]propanoic acid;dihydrochloride
CID 70074688
3-(5-cyano-1-benzothiophen-2-yl)-2-[4-(pyrrolidin-3-ylmethoxy)phenyl]propanoic acid
CID 19960278
ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride
CID 70104374
[4-[(1-ethanimidoylpyrrolidin-3-yl)methoxy]phenyl] 3-(5-carbamimidoyl-1-benzothiophen-2-yl)propanoate;dihydrochloride
CID 67593294
3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70072527
3-(5-carbamimidoyl-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 70072528
3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70074702
3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 57213857
2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 67593880

Frequently Asked Questions

What is the IUPAC name of 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride (CID 70075040) is 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc2sc(CC(C(=O)O)c3ccc(OC[C@@H]4CCC(=O)N4)cc3)cc2c1.
What is the InChIKey of 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride?
The InChIKey is QMIFENRIBVHOPB-IFWFERPOSA-N. The full InChI is InChI=1S/C23H23N3O4S.ClH/c24-22(25)14-3-7-20-15(9-14)10-18(31-20)11-19(23(28)29)13-1-5-17(6-2-13)30-12-16-4-8-21(27)26-16;/h1-3,5-7,9-10,16,19H,4,8,11-12H2,(H3,24,25)(H,26,27)(H,28,29);1H/t16-,19?;/m0./s1.
What are the key properties of 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride?
3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride has a molecular weight of 473.98 g/mol, XLogP of 3.68, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 70075040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).