N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H20N2O3S2 — CID 4882100

IUPACN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)c3cc4c(s3)CCCC4)n2)c1
InChIInChI=1S/C20H20N2O3S2/c1-24-13-7-8-16(25-2)14(10-13)15-11-26-20(21-15)22-19(23)18-9-12-5-3-4-6-17(12)27-18/h7-11H,3-6H2,1-2H3,(H,21,22,23)
InChIKeyPUOWUXBWTPTAHS-UHFFFAOYSA-N
MW400.53 g/mol
LogP5.02
Rot. Bonds5

About N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 4882100) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID4882100
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC NameN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)c3cc4c(s3)CCCC4)n2)c1
InChIInChI=1S/C20H20N2O3S2/c1-24-13-7-8-16(25-2)14(10-13)15-11-26-20(21-15)22-19(23)18-9-12-5-3-4-6-17(12)27-18/h7-11H,3-6H2,1-2H3,(H,21,22,23)
InChIKeyPUOWUXBWTPTAHS-UHFFFAOYSA-N
XLogP5.02
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7915380
4-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 3561344
2-N,6-N-bis[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]pyridine-2,6-dicarboxamide
CID 3422188
N-(2,5-dimethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 2348568
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 4263247
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-ethylbenzamide
CID 3255300
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 861937
2-tert-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 48982072
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 8873073
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7921905
N-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2679162
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazine-2-carboxamide
CID 7924940

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 4882100) is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is COc1ccc(OC)c(-c2csc(NC(=O)c3cc4c(s3)CCCC4)n2)c1.
What is the InChIKey of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is PUOWUXBWTPTAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-24-13-7-8-16(25-2)14(10-13)15-11-26-20(21-15)22-19(23)18-9-12-5-3-4-6-17(12)27-18/h7-11H,3-6H2,1-2H3,(H,21,22,23).
What are the key properties of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4882100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).