N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide

C21H16BrClN2O2S2 — CID 19229469

IUPACN-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
SMILESCCc1sc(NC(=O)c2sc3ccc(OC)cc3c2Cl)nc1-c1ccc(Br)cc1
InChIInChI=1S/C21H16BrClN2O2S2/c1-3-15-18(11-4-6-12(22)7-5-11)24-21(29-15)25-20(26)19-17(23)14-10-13(27-2)8-9-16(14)28-19/h4-10H,3H2,1-2H3,(H,24,25,26)
InChIKeyXRIBJAKXSICYQC-UHFFFAOYSA-N
MW507.86 g/mol
LogP7.26
Rot. Bonds5

About N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide

N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 19229469) has the molecular formula C21H16BrClN2O2S2 and a molecular weight of 507.86 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
PubChem CID19229469
Molecular FormulaC21H16BrClN2O2S2
Molecular Weight507.86 g/mol
Exact Mass505.95
IUPAC NameN-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
SMILESCCc1sc(NC(=O)c2sc3ccc(OC)cc3c2Cl)nc1-c1ccc(Br)cc1
InChIInChI=1S/C21H16BrClN2O2S2/c1-3-15-18(11-4-6-12(22)7-5-11)24-21(29-15)25-20(26)19-17(23)14-10-13(27-2)8-9-16(14)28-19/h4-10H,3H2,1-2H3,(H,24,25,26)
InChIKeyXRIBJAKXSICYQC-UHFFFAOYSA-N
XLogP7.26
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.86
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-chlorobenzamide
CID 19226447
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 19226508
3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225668
3-chloro-5-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 19225659
3-chloro-5-methoxy-N-(1,3-thiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 19225645
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(3-chlorophenoxy)acetamide
CID 19227755
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-2-(3,5-dimethylphenoxy)acetamide
CID 19227728
methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561
4-bromo-2-chloro-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 52670895
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide
CID 19226732
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide
CID 19229213
N-(4-carbamoylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225620

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide (CID 19229469) is N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide is CCc1sc(NC(=O)c2sc3ccc(OC)cc3c2Cl)nc1-c1ccc(Br)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is XRIBJAKXSICYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O2S2/c1-3-15-18(11-4-6-12(22)7-5-11)24-21(29-15)25-20(26)19-17(23)14-10-13(27-2)8-9-16(14)28-19/h4-10H,3H2,1-2H3,(H,24,25,26).
What are the key properties of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide?
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 507.86 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19229469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).