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

C21H17ClN2O3S2 — CID 19225668

IUPAC3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2csc(NC(=O)c3sc4ccc(OC)cc4c3Cl)n2)cc1
InChIInChI=1S/C21H17ClN2O3S2/c1-3-27-13-6-4-12(5-7-13)16-11-28-21(23-16)24-20(25)19-18(22)15-10-14(26-2)8-9-17(15)29-19/h4-11H,3H2,1-2H3,(H,23,24,25)
InChIKeyREKFOJHPRLMYPY-UHFFFAOYSA-N
MW444.97 g/mol
LogP6.34
Rot. Bonds6

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

3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 19225668) has the molecular formula C21H17ClN2O3S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide
PubChem CID19225668
Molecular FormulaC21H17ClN2O3S2
Molecular Weight444.97 g/mol
Exact Mass444.04
IUPAC Name3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2csc(NC(=O)c3sc4ccc(OC)cc4c3Cl)n2)cc1
InChIInChI=1S/C21H17ClN2O3S2/c1-3-27-13-6-4-12(5-7-13)16-11-28-21(23-16)24-20(25)19-18(22)15-10-14(26-2)8-9-17(15)29-19/h4-11H,3H2,1-2H3,(H,23,24,25)
InChIKeyREKFOJHPRLMYPY-UHFFFAOYSA-N
XLogP6.34
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.97
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3403024
3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 1033915
8-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxamide
CID 57484997
4-ethoxy-3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8747783
3-chloro-N-(4-ethoxyphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 4513992
3-(4-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4184713
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4,6-dimethylpyridine-2-carboxamide
CID 19224419
2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 1186583
4,5-dibromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 19205233
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 26894026
3-chloro-5-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 19225659
3-(4-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19226097

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide (CID 19225668) is 3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide is CCOc1ccc(-c2csc(NC(=O)c3sc4ccc(OC)cc4c3Cl)n2)cc1.
What is the InChIKey of 3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is REKFOJHPRLMYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S2/c1-3-27-13-6-4-12(5-7-13)16-11-28-21(23-16)24-20(25)19-18(22)15-10-14(26-2)8-9-17(15)29-19/h4-11H,3H2,1-2H3,(H,23,24,25).
What are the key properties of 3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 444.97 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19225668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).