[4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid

C23H25N5O5S3 — CID 152773149

IUPAC[4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)c1cc(S(=O)(=O)c2cccc(-c3c(C)cccc3NC(=O)NCCN)c2)c(SC)s1
InChIInChI=1S/C23H25N5O5S3/c1-13-5-3-8-16(27-22(29)26-10-9-24)19(13)14-6-4-7-15(11-14)36(32,33)18-12-17(35-21(18)34-2)20(25)28-23(30)31/h3-8,11-12H,9-10,24H2,1-2H3,(H2,25,28)(H,30,31)(H2,26,27,29)
InChIKeyBUQILNPRZUYIKU-UHFFFAOYSA-N
MW547.68 g/mol
LogP3.95
Rot. Bonds8

About [4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid

[4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid (PubChem CID 152773149) has the molecular formula C23H25N5O5S3 and a molecular weight of 547.68 g/mol. Its IUPAC name is [4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid.

Molecular Properties

Compound Name[4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
PubChem CID152773149
Molecular FormulaC23H25N5O5S3
Molecular Weight547.68 g/mol
Exact Mass547.10
IUPAC Name[4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)c1cc(S(=O)(=O)c2cccc(-c3c(C)cccc3NC(=O)NCCN)c2)c(SC)s1
InChIInChI=1S/C23H25N5O5S3/c1-13-5-3-8-16(27-22(29)26-10-9-24)19(13)14-6-4-7-15(11-14)36(32,33)18-12-17(35-21(18)34-2)20(25)28-23(30)31/h3-8,11-12H,9-10,24H2,1-2H3,(H2,25,28)(H,30,31)(H2,26,27,29)
InChIKeyBUQILNPRZUYIKU-UHFFFAOYSA-N
XLogP3.95
TPSA174.47 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 53.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

(2S)-2-amino-6-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]carbamoylamino]hexanoic acid
CID 58700465
[4-[3-[2-(2-anilinoethylcarbamoylamino)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid
CID 172768561
11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]undecanamide;methane
CID 161372647
2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium
CID 147495372
4-[3-(2,5-dimethylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;ethane
CID 142985661
6-[[3-amino-5-methyl-2-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonyl-6-phenylphenyl]carbamoylamino]hexanoic acid
CID 173202536
tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate
CID 86590791
4-[5-[[3-methyl-5-(methylamino)-2-[3-[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoylamino]pentoxy]benzoic acid
CID 142985664
tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate
CID 157201041
1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea
CID 67564511
ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate
CID 68953129
11-amino-N-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfinylphenyl]-3-methylphenyl]undecanamide
CID 67564348

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid?
The IUPAC name of [4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid (CID 152773149) is [4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid.
What is the SMILES notation for [4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid?
The canonical SMILES for [4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid is [H]/N=C(\NC(=O)O)c1cc(S(=O)(=O)c2cccc(-c3c(C)cccc3NC(=O)NCCN)c2)c(SC)s1.
What is the InChIKey of [4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid?
The InChIKey is BUQILNPRZUYIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S3/c1-13-5-3-8-16(27-22(29)26-10-9-24)19(13)14-6-4-7-15(11-14)36(32,33)18-12-17(35-21(18)34-2)20(25)28-23(30)31/h3-8,11-12H,9-10,24H2,1-2H3,(H2,25,28)(H,30,31)(H2,26,27,29).
What are the key properties of [4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid?
[4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid has a molecular weight of 547.68 g/mol, XLogP of 3.95, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(2-aminoethylcarbamoylamino)-6-methylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidoyl]carbamic acid is sourced from PubChem (CID 152773149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).