3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]propanoic acid;dihydrochloride

C25H29Cl2N5O5S — CID 70074688

IUPAC3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2sc(CC(C(=O)O)c3ccc(OC4CN=C(NC(=O)OCC)NC4)cc3)cc2c1
InChIInChI=1S/C25H27N5O5S.2ClH/c1-2-34-25(33)30-24-28-12-18(13-29-24)35-17-6-3-14(4-7-17)20(23(31)32)11-19-10-16-9-15(22(26)27)5-8-21(16)36-19;;/h3-10,18,20H,2,11-13H2,1H3,(H3,26,27)(H,31,32)(H2,28,29,30,33);2*1H
InChIKeyBJSAVHGGTYZUJU-UHFFFAOYSA-N
MW582.51 g/mol
LogP3.89
Rot. Bonds8

About 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]propanoic acid;dihydrochloride

3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]propanoic acid;dihydrochloride (PubChem CID 70074688) has the molecular formula C25H29Cl2N5O5S and a molecular weight of 582.51 g/mol. Its IUPAC name is 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]propanoic acid;dihydrochloride
PubChem CID70074688
Molecular FormulaC25H29Cl2N5O5S
Molecular Weight582.51 g/mol
Exact Mass581.13
IUPAC Name3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2sc(CC(C(=O)O)c3ccc(OC4CN=C(NC(=O)OCC)NC4)cc3)cc2c1
InChIInChI=1S/C25H27N5O5S.2ClH/c1-2-34-25(33)30-24-28-12-18(13-29-24)35-17-6-3-14(4-7-17)20(23(31)32)11-19-10-16-9-15(22(26)27)5-8-21(16)36-19;;/h3-10,18,20H,2,11-13H2,1H3,(H3,26,27)(H,31,32)(H2,28,29,30,33);2*1H
InChIKeyBJSAVHGGTYZUJU-UHFFFAOYSA-N
XLogP3.89
TPSA159.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.51
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]propanoic acid;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
ethyl 3-(6-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;dihydrochloride
CID 70104374
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-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propanoic acid;hydrochloride
CID 70075040
2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]acetic acid
CID 67633865
ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
CID 70074668
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-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

Frequently Asked Questions

What is the IUPAC name of 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]propanoic acid;dihydrochloride?
The IUPAC name of 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) is 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]propanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2sc(CC(C(=O)O)c3ccc(OC4CN=C(NC(=O)OCC)NC4)cc3)cc2c1.
What is the InChIKey of 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]propanoic acid;dihydrochloride?
The InChIKey is BJSAVHGGTYZUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5S.2ClH/c1-2-34-25(33)30-24-28-12-18(13-29-24)35-17-6-3-14(4-7-17)20(23(31)32)11-19-10-16-9-15(22(26)27)5-8-21(16)36-19;;/h3-10,18,20H,2,11-13H2,1H3,(H3,26,27)(H,31,32)(H2,28,29,30,33);2*1H.
What are the key properties of 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]propanoic acid;dihydrochloride?
3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]propanoic acid;dihydrochloride has a molecular weight of 582.51 g/mol, XLogP of 3.89, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 70074688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).