N-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide

C22H30ClN3O2S — CID 60557294

IUPACN-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCCN(CC)CCN(CC(C)C)C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C22H30ClN3O2S/c1-5-25(6-2)11-12-26(15-16(3)4)22(28)17-9-10-18(23)19(14-17)24-21(27)20-8-7-13-29-20/h7-10,13-14,16H,5-6,11-12,15H2,1-4H3,(H,24,27)
InChIKeyMCIJOYGHAACQSC-UHFFFAOYSA-N
MW436.02 g/mol
LogP5.09
Rot. Bonds10

About N-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide

N-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 60557294) has the molecular formula C22H30ClN3O2S and a molecular weight of 436.02 g/mol. Its IUPAC name is N-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID60557294
Molecular FormulaC22H30ClN3O2S
Molecular Weight436.02 g/mol
Exact Mass435.17
IUPAC NameN-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCCN(CC)CCN(CC(C)C)C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C22H30ClN3O2S/c1-5-25(6-2)11-12-26(15-16(3)4)22(28)17-9-10-18(23)19(14-17)24-21(27)20-8-7-13-29-20/h7-10,13-14,16H,5-6,11-12,15H2,1-4H3,(H,24,27)
InChIKeyMCIJOYGHAACQSC-UHFFFAOYSA-N
XLogP5.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.02
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119192813
N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 34542770
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27678340
N-[2-chloro-5-(6-methylheptan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 43005371
N-[2-chloro-5-[2-(methylamino)propylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 120827309
N-[2-chloro-5-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 27807443
N-[2-chloro-5-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 55666154
4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid
CID 102561133
N-[2-chloro-5-[furan-2-ylmethyl(thiophen-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 27833022
N-[5-(acetamidocarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 43006993
N-[2-chloro-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55339455
4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid
CID 53052986

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide (CID 60557294) is N-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide is CCN(CC)CCN(CC(C)C)C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is MCIJOYGHAACQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2S/c1-5-25(6-2)11-12-26(15-16(3)4)22(28)17-9-10-18(23)19(14-17)24-21(27)20-8-7-13-29-20/h7-10,13-14,16H,5-6,11-12,15H2,1-4H3,(H,24,27).
What are the key properties of N-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide?
N-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 436.02 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 60557294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).