2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate

C22H24N4O3S — CID 69101191

IUPAC2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate
SMILESCN(C)CCOC(=O)Nc1ccc(C(=O)Nc2cc(-c3ccsc3)ccc2N)cc1
InChIInChI=1S/C22H24N4O3S/c1-26(2)10-11-29-22(28)24-18-6-3-15(4-7-18)21(27)25-20-13-16(5-8-19(20)23)17-9-12-30-14-17/h3-9,12-14H,10-11,23H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyQQCSULYXIWTVHE-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.36
Rot. Bonds7

About 2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate

2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate (PubChem CID 69101191) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate
PubChem CID69101191
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate
SMILESCN(C)CCOC(=O)Nc1ccc(C(=O)Nc2cc(-c3ccsc3)ccc2N)cc1
InChIInChI=1S/C22H24N4O3S/c1-26(2)10-11-29-22(28)24-18-6-3-15(4-7-18)21(27)25-20-13-16(5-8-19(20)23)17-9-12-30-14-17/h3-9,12-14H,10-11,23H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyQQCSULYXIWTVHE-UHFFFAOYSA-N
XLogP4.36
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate (CID 69101191) is 2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate is CN(C)CCOC(=O)Nc1ccc(C(=O)Nc2cc(-c3ccsc3)ccc2N)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate?
The InChIKey is QQCSULYXIWTVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-26(2)10-11-29-22(28)24-18-6-3-15(4-7-18)21(27)25-20-13-16(5-8-19(20)23)17-9-12-30-14-17/h3-9,12-14H,10-11,23H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate?
2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate has a molecular weight of 424.53 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate is sourced from PubChem (CID 69101191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).