N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide

C23H22ClN3O3S — CID 34542770

IUPACN-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)cc1
InChIInChI=1S/C23H22ClN3O3S/c1-3-27(4-2)23(30)15-7-10-17(11-8-15)25-21(28)16-9-12-18(24)19(14-16)26-22(29)20-6-5-13-31-20/h5-14H,3-4H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyTTYARDQWJPFZSZ-UHFFFAOYSA-N
MW455.97 g/mol
LogP5.39
Rot. Bonds7

About N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide

N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 34542770) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID34542770
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC NameN-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)cc1
InChIInChI=1S/C23H22ClN3O3S/c1-3-27(4-2)23(30)15-7-10-17(11-8-15)25-21(28)16-9-12-18(24)19(14-16)26-22(29)20-6-5-13-31-20/h5-14H,3-4H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyTTYARDQWJPFZSZ-UHFFFAOYSA-N
XLogP5.39
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-(pyridin-4-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27700085
N-[2-chloro-5-[[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 30860283
N-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 60557294
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27678340
N-[2-chloro-5-[(3,5-dimethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 42994538
2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119192813
N-[2-chloro-5-[[3-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 39043632
ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate
CID 34201771
N-[2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 37122573
N-[5-(acetamidocarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 43006993
N-[2-chloro-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55339455
N-[2-chloro-5-[(2,5-dimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 26500049

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide (CID 34542770) is N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide is CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)cc1.
What is the InChIKey of N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is TTYARDQWJPFZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-3-27(4-2)23(30)15-7-10-17(11-8-15)25-21(28)16-9-12-18(24)19(14-16)26-22(29)20-6-5-13-31-20/h5-14H,3-4H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 455.97 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 34542770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).