N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide

C22H21ClN2O3S — CID 52652606

IUPACN-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide
SMILESCCOc1cc(-c2ccccc2)sc1C(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1
InChIInChI=1S/C22H21ClN2O3S/c1-4-28-18-13-19(14-8-6-5-7-9-14)29-20(18)21(26)24-15-10-11-17(23)16(12-15)22(27)25(2)3/h5-13H,4H2,1-3H3,(H,24,26)
InChIKeyFZWGYRHZEQTNOS-UHFFFAOYSA-N
MW428.94 g/mol
LogP5.42
Rot. Bonds6

About N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide

N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide (PubChem CID 52652606) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide
PubChem CID52652606
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC NameN-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide
SMILESCCOc1cc(-c2ccccc2)sc1C(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1
InChIInChI=1S/C22H21ClN2O3S/c1-4-28-18-13-19(14-8-6-5-7-9-14)29-20(18)21(26)24-15-10-11-17(23)16(12-15)22(27)25(2)3/h5-13H,4H2,1-3H3,(H,24,26)
InChIKeyFZWGYRHZEQTNOS-UHFFFAOYSA-N
XLogP5.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-N-[3-[(2-methoxyacetyl)amino]phenyl]-5-phenylthiophene-2-carboxamide
CID 55793294
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-phenylthiophene-2-carboxamide
CID 55931198
N-(2-benzamidoethyl)-3-ethoxy-5-phenylthiophene-2-carboxamide
CID 46494690
N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide
CID 98518406
3-ethoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-phenylthiophene-2-carboxamide
CID 55792504
2-butyl-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 60547724
3-ethoxy-N-[2-methyl-4-(methylcarbamoyl)phenyl]-5-phenylthiophene-2-carboxamide
CID 55796192
3-bromo-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 60778293
N-(3-acetamidophenyl)-3-methoxy-5-phenylthiophene-2-carboxamide
CID 55834572
3-ethoxy-N-[2-(furan-2-yl)ethyl]-5-phenylthiophene-2-carboxamide
CID 55792612
3-ethoxy-5-phenyl-N-piperidin-4-ylthiophene-2-carboxamide
CID 119386060
3-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-phenylthiophene-2-carboxamide;hydrochloride
CID 120945121

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide?
The IUPAC name of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide (CID 52652606) is N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide is CCOc1cc(-c2ccccc2)sc1C(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1.
What is the InChIKey of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide?
The InChIKey is FZWGYRHZEQTNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-4-28-18-13-19(14-8-6-5-7-9-14)29-20(18)21(26)24-15-10-11-17(23)16(12-15)22(27)25(2)3/h5-13H,4H2,1-3H3,(H,24,26).
What are the key properties of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide?
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide has a molecular weight of 428.94 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-ethoxy-5-phenylthiophene-2-carboxamide is sourced from PubChem (CID 52652606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).