2-(dimethylamino)ethyl N-[4-[[2-amino-5-(5-chlorothiophen-2-yl)phenyl]carbamoyl]phenyl]carbamate

C22H23ClN4O3S — CID 59737323

IUPAC2-(dimethylamino)ethyl N-[4-[[2-amino-5-(5-chlorothiophen-2-yl)phenyl]carbamoyl]phenyl]carbamate
SMILESCN(C)CCOC(=O)Nc1ccc(C(=O)Nc2cc(-c3ccc(Cl)s3)ccc2N)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-27(2)11-12-30-22(29)25-16-6-3-14(4-7-16)21(28)26-18-13-15(5-8-17(18)24)19-9-10-20(23)31-19/h3-10,13H,11-12,24H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyQPHJPUGKZRKBTC-UHFFFAOYSA-N
MW458.97 g/mol
LogP5.01
Rot. Bonds7

About 2-(dimethylamino)ethyl N-[4-[[2-amino-5-(5-chlorothiophen-2-yl)phenyl]carbamoyl]phenyl]carbamate

2-(dimethylamino)ethyl N-[4-[[2-amino-5-(5-chlorothiophen-2-yl)phenyl]carbamoyl]phenyl]carbamate (PubChem CID 59737323) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[4-[[2-amino-5-(5-chlorothiophen-2-yl)phenyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[4-[[2-amino-5-(5-chlorothiophen-2-yl)phenyl]carbamoyl]phenyl]carbamate
PubChem CID59737323
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name2-(dimethylamino)ethyl N-[4-[[2-amino-5-(5-chlorothiophen-2-yl)phenyl]carbamoyl]phenyl]carbamate
SMILESCN(C)CCOC(=O)Nc1ccc(C(=O)Nc2cc(-c3ccc(Cl)s3)ccc2N)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-27(2)11-12-30-22(29)25-16-6-3-14(4-7-16)21(28)26-18-13-15(5-8-17(18)24)19-9-10-20(23)31-19/h3-10,13H,11-12,24H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyQPHJPUGKZRKBTC-UHFFFAOYSA-N
XLogP5.01
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate
CID 69101191
2-(dimethylamino)ethyl N-[4-[[2-amino-5-[4-(dimethylamino)phenyl]anilino]methyl]phenyl]carbamate
CID 143559603
[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate
CID 90890789
4-[acetyl-[2-(dimethylamino)ethyl]amino]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 24947476
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)propylamino]methyl]benzamide
CID 69101574
propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 25156236
tert-butyl N-[2-[[4-[[2-(dimethylamino)ethoxycarbonylamino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 59737521
N-(2-amino-5-thiophen-3-ylphenyl)-4-[[2-(methylamino)-2-oxoethyl]amino]benzamide
CID 24947107
N-(2-amino-5-thiophen-3-ylphenyl)-4-methylbenzamide
CID 68725610
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzamide
CID 24947475
N-(2-amino-5-thiophen-2-ylphenyl)-4-[bis[2-(methylamino)-2-oxoethyl]amino]benzamide
CID 24947291
4-(5-chlorothiophen-2-yl)-2-N-(1-pyrrolidin-1-ylethenyl)benzene-1,2-diamine
CID 146183751

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[4-[[2-amino-5-(5-chlorothiophen-2-yl)phenyl]carbamoyl]phenyl]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-[4-[[2-amino-5-(5-chlorothiophen-2-yl)phenyl]carbamoyl]phenyl]carbamate (CID 59737323) is 2-(dimethylamino)ethyl N-[4-[[2-amino-5-(5-chlorothiophen-2-yl)phenyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[4-[[2-amino-5-(5-chlorothiophen-2-yl)phenyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[4-[[2-amino-5-(5-chlorothiophen-2-yl)phenyl]carbamoyl]phenyl]carbamate is CN(C)CCOC(=O)Nc1ccc(C(=O)Nc2cc(-c3ccc(Cl)s3)ccc2N)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl N-[4-[[2-amino-5-(5-chlorothiophen-2-yl)phenyl]carbamoyl]phenyl]carbamate?
The InChIKey is QPHJPUGKZRKBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-27(2)11-12-30-22(29)25-16-6-3-14(4-7-16)21(28)26-18-13-15(5-8-17(18)24)19-9-10-20(23)31-19/h3-10,13H,11-12,24H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 2-(dimethylamino)ethyl N-[4-[[2-amino-5-(5-chlorothiophen-2-yl)phenyl]carbamoyl]phenyl]carbamate?
2-(dimethylamino)ethyl N-[4-[[2-amino-5-(5-chlorothiophen-2-yl)phenyl]carbamoyl]phenyl]carbamate has a molecular weight of 458.97 g/mol, XLogP of 5.01, 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-(5-chlorothiophen-2-yl)phenyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 59737323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).