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

C24H27N3O3S — CID 67593880

IUPAC2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc2sc(CCc3ccc(O[C@H]4CCNC4)cc3C(C)C(=O)O)cc2c1
InChIInChI=1S/C24H27N3O3S/c1-14(24(28)29)21-12-18(30-19-8-9-27-13-19)5-2-15(21)3-6-20-11-17-10-16(23(25)26)4-7-22(17)31-20/h2,4-5,7,10-12,14,19,27H,3,6,8-9,13H2,1H3,(H3,25,26)(H,28,29)/t14?,19-/m0/s1
InChIKeyDUGDWTPEJUUUKG-PKDNWHCCSA-N
MW437.57 g/mol
LogP3.90
Rot. Bonds8

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

2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid (PubChem CID 67593880) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
PubChem CID67593880
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc2sc(CCc3ccc(O[C@H]4CCNC4)cc3C(C)C(=O)O)cc2c1
InChIInChI=1S/C24H27N3O3S/c1-14(24(28)29)21-12-18(30-19-8-9-27-13-19)5-2-15(21)3-6-20-11-17-10-16(23(25)26)4-7-22(17)31-20/h2,4-5,7,10-12,14,19,27H,3,6,8-9,13H2,1H3,(H3,25,26)(H,28,29)/t14?,19-/m0/s1
InChIKeyDUGDWTPEJUUUKG-PKDNWHCCSA-N
XLogP3.90
TPSA108.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.90
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-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-4-ethoxy-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 56974382
2-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[2-ethyl-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 67594619
ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
CID 70074668
ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride
CID 70104374
2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70072969
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-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70075776
3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 139614565

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?
The IUPAC name of 2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid (CID 67593880) is 2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for 2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?
The canonical SMILES for 2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid is [H]/N=C(\N)c1ccc2sc(CCc3ccc(O[C@H]4CCNC4)cc3C(C)C(=O)O)cc2c1.
What is the InChIKey of 2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?
The InChIKey is DUGDWTPEJUUUKG-PKDNWHCCSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-14(24(28)29)21-12-18(30-19-8-9-27-13-19)5-2-15(21)3-6-20-11-17-10-16(23(25)26)4-7-22(17)31-20/h2,4-5,7,10-12,14,19,27H,3,6,8-9,13H2,1H3,(H3,25,26)(H,28,29)/t14?,19-/m0/s1.
What are the key properties of 2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid?
2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid has a molecular weight of 437.57 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5-carbamimidoyl-1-benzothiophen-2-yl)ethyl]-5-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 67593880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).