N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophene-2-carboxamide

C23H21ClN4O3S — CID 25487534

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C(=O)COc1c(C(=O)Nc2cc(Cl)ccc2-n2cncn2)sc2ccccc12
InChIInChI=1S/C23H21ClN4O3S/c1-23(2,3)19(29)11-31-20-15-6-4-5-7-18(15)32-21(20)22(30)27-16-10-14(24)8-9-17(16)28-13-25-12-26-28/h4-10,12-13H,11H2,1-3H3,(H,27,30)
InChIKeyZWEQWBREVHDRBC-UHFFFAOYSA-N
MW468.97 g/mol
LogP5.38
Rot. Bonds6

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophene-2-carboxamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophene-2-carboxamide (PubChem CID 25487534) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophene-2-carboxamide
PubChem CID25487534
Molecular FormulaC23H21ClN4O3S
Molecular Weight468.97 g/mol
Exact Mass468.10
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C(=O)COc1c(C(=O)Nc2cc(Cl)ccc2-n2cncn2)sc2ccccc12
InChIInChI=1S/C23H21ClN4O3S/c1-23(2,3)19(29)11-31-20-15-6-4-5-7-18(15)32-21(20)22(30)27-16-10-14(24)8-9-17(16)28-13-25-12-26-28/h4-10,12-13H,11H2,1-3H3,(H,27,30)
InChIKeyZWEQWBREVHDRBC-UHFFFAOYSA-N
XLogP5.38
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.97
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-propyl-1,3-thiazole-5-carboxamide
CID 55687015
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 31527310
5-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 31527286
2,5-dichloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 31527228
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(naphthalen-1-ylamino)acetamide
CID 9324048
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-phenylbenzamide
CID 16549214
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 8794748
5-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluorobenzamide
CID 18090214
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
CID 7796667
2-O-[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505482
4,5-dibromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 31527323
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46791311

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophene-2-carboxamide (CID 25487534) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophene-2-carboxamide is CC(C)(C)C(=O)COc1c(C(=O)Nc2cc(Cl)ccc2-n2cncn2)sc2ccccc12.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophene-2-carboxamide?
The InChIKey is ZWEQWBREVHDRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c1-23(2,3)19(29)11-31-20-15-6-4-5-7-18(15)32-21(20)22(30)27-16-10-14(24)8-9-17(16)28-13-25-12-26-28/h4-10,12-13H,11H2,1-3H3,(H,27,30).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophene-2-carboxamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophene-2-carboxamide has a molecular weight of 468.97 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(3,3-dimethyl-2-oxobutoxy)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25487534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).