2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol

C33H38FN3O6S2 — CID 145160794

IUPAC2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCc3ccc(C(=O)O)c(N)c3)SC)c(C3CC3)cc12.CS
InChIInChI=1S/C32H34FN3O6S.CH4S/c1-35-31(37)29-25-16-24(20-4-5-20)27(17-28(25)42-30(29)21-6-8-22(33)9-7-21)36(43-2)11-12-40-13-14-41-18-19-3-10-23(32(38)39)26(34)15-19;1-2/h3,6-10,15-17,20H,4-5,11-14,18,34H2,1-2H3,(H,35,37)(H,38,39);2H,1H3
InChIKeyMLNDUOAKCVBKAT-UHFFFAOYSA-N
MW655.81 g/mol
LogP6.62
Rot. Bonds14

About 2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol

2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol (PubChem CID 145160794) has the molecular formula C33H38FN3O6S2 and a molecular weight of 655.81 g/mol. Its IUPAC name is 2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol.

Molecular Properties

Compound Name2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol
PubChem CID145160794
Molecular FormulaC33H38FN3O6S2
Molecular Weight655.81 g/mol
Exact Mass655.22
IUPAC Name2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCc3ccc(C(=O)O)c(N)c3)SC)c(C3CC3)cc12.CS
InChIInChI=1S/C32H34FN3O6S.CH4S/c1-35-31(37)29-25-16-24(20-4-5-20)27(17-28(25)42-30(29)21-6-8-22(33)9-7-21)36(43-2)11-12-40-13-14-41-18-19-3-10-23(32(38)39)26(34)15-19;1-2/h3,6-10,15-17,20H,4-5,11-14,18,34H2,1-2H3,(H,35,37)(H,38,39);2H,1H3
InChIKeyMLNDUOAKCVBKAT-UHFFFAOYSA-N
XLogP6.62
TPSA127.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.81
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol 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

4-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
CID 139322878
5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]pentoxy]pentanoic acid
CID 139322909
3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
CID 122573180
4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-2-nitrobenzoic acid;methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-2-nitrobenzoate
CID 157141234
4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]naphthalene-1-carboxylic acid
CID 122573336
4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]ethoxy]ethoxymethyl]-2-nitrosobenzoic acid
CID 139322854
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446
4-[4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 154491320
methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate
CID 122582610
tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate
CID 122573330
S-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethyl] ethanethioate;2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethyl methanesulfonate
CID 157339724
4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid
CID 139322862

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol?
The IUPAC name of 2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol (CID 145160794) is 2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol.
What is the SMILES notation for 2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol?
The canonical SMILES for 2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCc3ccc(C(=O)O)c(N)c3)SC)c(C3CC3)cc12.CS.
What is the InChIKey of 2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol?
The InChIKey is MLNDUOAKCVBKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O6S.CH4S/c1-35-31(37)29-25-16-24(20-4-5-20)27(17-28(25)42-30(29)21-6-8-22(33)9-7-21)36(43-2)11-12-40-13-14-41-18-19-3-10-23(32(38)39)26(34)15-19;1-2/h3,6-10,15-17,20H,4-5,11-14,18,34H2,1-2H3,(H,35,37)(H,38,39);2H,1H3.
What are the key properties of 2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol?
2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol has a molecular weight of 655.81 g/mol, XLogP of 6.62, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfanylamino]ethoxy]ethoxymethyl]benzoic acid;methanethiol is sourced from PubChem (CID 145160794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).