3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid

C22H23N3O3S — CID 57007860

IUPAC3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc2sc(CC(C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)cc2c1
InChIInChI=1S/C22H23N3O3S/c23-21(24)14-3-6-20-15(9-14)10-18(29-20)11-19(22(26)27)13-1-4-16(5-2-13)28-17-7-8-25-12-17/h1-6,9-10,17,19,25H,7-8,11-12H2,(H3,23,24)(H,26,27)/t17-,19?/m0/s1
InChIKeyZUAMJATYCOERLH-KKFHFHRHSA-N
MW409.51 g/mol
LogP3.34
Rot. Bonds7

About 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid

3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid (PubChem CID 57007860) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
PubChem CID57007860
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc2sc(CC(C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)cc2c1
InChIInChI=1S/C22H23N3O3S/c23-21(24)14-3-6-20-15(9-14)10-18(29-20)11-19(22(26)27)13-1-4-16(5-2-13)28-17-7-8-25-12-17/h1-6,9-10,17,19,25H,7-8,11-12H2,(H3,23,24)(H,26,27)/t17-,19?/m0/s1
InChIKeyZUAMJATYCOERLH-KKFHFHRHSA-N
XLogP3.34
TPSA108.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.34
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

ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride
CID 70104374
3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 57213857
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-2-benzofuran-1-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70072527
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
2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 67593880
3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride
CID 70075040
3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70075776
ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
CID 70074668
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

Frequently Asked Questions

What is the IUPAC name of 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?
The IUPAC name of 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid (CID 57007860) is 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?
The canonical SMILES for 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid is [H]/N=C(\N)c1ccc2sc(CC(C(=O)O)c3ccc(O[C@H]4CCNC4)cc3)cc2c1.
What is the InChIKey of 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?
The InChIKey is ZUAMJATYCOERLH-KKFHFHRHSA-N. The full InChI is InChI=1S/C22H23N3O3S/c23-21(24)14-3-6-20-15(9-14)10-18(29-20)11-19(22(26)27)13-1-4-16(5-2-13)28-17-7-8-25-12-17/h1-6,9-10,17,19,25H,7-8,11-12H2,(H3,23,24)(H,26,27)/t17-,19?/m0/s1.
What are the key properties of 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?
3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid has a molecular weight of 409.51 g/mol, XLogP of 3.34, 7 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-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 57007860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).