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

C24H27N3O3S — CID 70074668

IUPACethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
SMILES[H]/N=C(\N)c1ccc2sc(C(Cc3ccc(O[C@H]4CCNC4)cc3)C(=O)OCC)cc2c1
InChIInChI=1S/C24H27N3O3S/c1-2-29-24(28)20(22-13-17-12-16(23(25)26)5-8-21(17)31-22)11-15-3-6-18(7-4-15)30-19-9-10-27-14-19/h3-8,12-13,19-20,27H,2,9-11,14H2,1H3,(H3,25,26)/t19-,20?/m0/s1
InChIKeyJRIXAWCDMXNXAI-XJDOXCRVSA-N
MW437.57 g/mol
LogP3.82
Rot. Bonds8

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

ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate (PubChem CID 70074668) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
PubChem CID70074668
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Nameethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
SMILES[H]/N=C(\N)c1ccc2sc(C(Cc3ccc(O[C@H]4CCNC4)cc3)C(=O)OCC)cc2c1
InChIInChI=1S/C24H27N3O3S/c1-2-29-24(28)20(22-13-17-12-16(23(25)26)5-8-21(17)31-22)11-15-3-6-18(7-4-15)30-19-9-10-27-14-19/h3-8,12-13,19-20,27H,2,9-11,14H2,1H3,(H3,25,26)/t19-,20?/m0/s1
InChIKeyJRIXAWCDMXNXAI-XJDOXCRVSA-N
XLogP3.82
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate?
The IUPAC name of ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate (CID 70074668) is ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate.
What is the SMILES notation for ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate?
The canonical SMILES for ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate is [H]/N=C(\N)c1ccc2sc(C(Cc3ccc(O[C@H]4CCNC4)cc3)C(=O)OCC)cc2c1.
What is the InChIKey of ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate?
The InChIKey is JRIXAWCDMXNXAI-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-2-29-24(28)20(22-13-17-12-16(23(25)26)5-8-21(17)31-22)11-15-3-6-18(7-4-15)30-19-9-10-27-14-19/h3-8,12-13,19-20,27H,2,9-11,14H2,1H3,(H3,25,26)/t19-,20?/m0/s1.
What are the key properties of ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate?
ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate has a molecular weight of 437.57 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate is sourced from PubChem (CID 70074668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).