2-(4-aminosulfanylphenyl)-4-(pyrrolidin-1-ylmethyl)phenol;4-(1-formamidoethyl)benzoic acid

C27H31N3O4S — CID 170764158

IUPAC2-(4-aminosulfanylphenyl)-4-(pyrrolidin-1-ylmethyl)phenol;4-(1-formamidoethyl)benzoic acid
SMILESCC(NC=O)c1ccc(C(=O)O)cc1.NSc1ccc(-c2cc(CN3CCCC3)ccc2O)cc1
InChIInChI=1S/C17H20N2OS.C10H11NO3/c18-21-15-6-4-14(5-7-15)16-11-13(3-8-17(16)20)12-19-9-1-2-10-19;1-7(11-6-12)8-2-4-9(5-3-8)10(13)14/h3-8,11,20H,1-2,9-10,12,18H2;2-7H,1H3,(H,11,12)(H,13,14)
InChIKeyDYSUTQXBHDQORM-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.81
Rot. Bonds8

About 2-(4-aminosulfanylphenyl)-4-(pyrrolidin-1-ylmethyl)phenol;4-(1-formamidoethyl)benzoic acid

2-(4-aminosulfanylphenyl)-4-(pyrrolidin-1-ylmethyl)phenol;4-(1-formamidoethyl)benzoic acid (PubChem CID 170764158) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-(4-aminosulfanylphenyl)-4-(pyrrolidin-1-ylmethyl)phenol;4-(1-formamidoethyl)benzoic acid.

Molecular Properties

Compound Name2-(4-aminosulfanylphenyl)-4-(pyrrolidin-1-ylmethyl)phenol;4-(1-formamidoethyl)benzoic acid
PubChem CID170764158
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name2-(4-aminosulfanylphenyl)-4-(pyrrolidin-1-ylmethyl)phenol;4-(1-formamidoethyl)benzoic acid
SMILESCC(NC=O)c1ccc(C(=O)O)cc1.NSc1ccc(-c2cc(CN3CCCC3)ccc2O)cc1
InChIInChI=1S/C17H20N2OS.C10H11NO3/c18-21-15-6-4-14(5-7-15)16-11-13(3-8-17(16)20)12-19-9-1-2-10-19;1-7(11-6-12)8-2-4-9(5-3-8)10(13)14/h3-8,11,20H,1-2,9-10,12,18H2;2-7H,1H3,(H,11,12)(H,13,14)
InChIKeyDYSUTQXBHDQORM-UHFFFAOYSA-N
XLogP4.81
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]formamide;4-[3-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-methylbenzamide
CID 170764322
N-[1-(4-methoxyphenyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 53281706
2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide
CID 47003390
4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid
CID 65347964
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 133188888
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 25493079
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 106836390
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid
CID 122029517
2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid
CID 82043303
3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal
CID 117334946
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminosulfanylphenyl)-4-(pyrrolidin-1-ylmethyl)phenol;4-(1-formamidoethyl)benzoic acid?
The IUPAC name of 2-(4-aminosulfanylphenyl)-4-(pyrrolidin-1-ylmethyl)phenol;4-(1-formamidoethyl)benzoic acid (CID 170764158) is 2-(4-aminosulfanylphenyl)-4-(pyrrolidin-1-ylmethyl)phenol;4-(1-formamidoethyl)benzoic acid.
What is the SMILES notation for 2-(4-aminosulfanylphenyl)-4-(pyrrolidin-1-ylmethyl)phenol;4-(1-formamidoethyl)benzoic acid?
The canonical SMILES for 2-(4-aminosulfanylphenyl)-4-(pyrrolidin-1-ylmethyl)phenol;4-(1-formamidoethyl)benzoic acid is CC(NC=O)c1ccc(C(=O)O)cc1.NSc1ccc(-c2cc(CN3CCCC3)ccc2O)cc1.
What is the InChIKey of 2-(4-aminosulfanylphenyl)-4-(pyrrolidin-1-ylmethyl)phenol;4-(1-formamidoethyl)benzoic acid?
The InChIKey is DYSUTQXBHDQORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS.C10H11NO3/c18-21-15-6-4-14(5-7-15)16-11-13(3-8-17(16)20)12-19-9-1-2-10-19;1-7(11-6-12)8-2-4-9(5-3-8)10(13)14/h3-8,11,20H,1-2,9-10,12,18H2;2-7H,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(4-aminosulfanylphenyl)-4-(pyrrolidin-1-ylmethyl)phenol;4-(1-formamidoethyl)benzoic acid?
2-(4-aminosulfanylphenyl)-4-(pyrrolidin-1-ylmethyl)phenol;4-(1-formamidoethyl)benzoic acid has a molecular weight of 493.63 g/mol, XLogP of 4.81, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminosulfanylphenyl)-4-(pyrrolidin-1-ylmethyl)phenol;4-(1-formamidoethyl)benzoic acid is sourced from PubChem (CID 170764158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).