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

C20H21N3O3S3 — CID 43837057

IUPACN-[4-methyl-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nc(NC(=O)c2csc3c2CCCC3)sc1Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21N3O3S3/c1-12-18(10-13-6-8-14(9-7-13)29(21,25)26)28-20(22-12)23-19(24)16-11-27-17-5-3-2-4-15(16)17/h6-9,11H,2-5,10H2,1H3,(H2,21,25,26)(H,22,23,24)
InChIKeyLLEMHDJWIAGVPG-UHFFFAOYSA-N
MW447.61 g/mol
LogP3.88
Rot. Bonds5

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

N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 43837057) has the molecular formula C20H21N3O3S3 and a molecular weight of 447.61 g/mol. Its IUPAC name is N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID43837057
Molecular FormulaC20H21N3O3S3
Molecular Weight447.61 g/mol
Exact Mass447.07
IUPAC NameN-[4-methyl-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nc(NC(=O)c2csc3c2CCCC3)sc1Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21N3O3S3/c1-12-18(10-13-6-8-14(9-7-13)29(21,25)26)28-20(22-12)23-19(24)16-11-27-17-5-3-2-4-15(16)17/h6-9,11H,2-5,10H2,1H3,(H2,21,25,26)(H,22,23,24)
InChIKeyLLEMHDJWIAGVPG-UHFFFAOYSA-N
XLogP3.88
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43837061
N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 43836440
N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146376
N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]-4,5-dihydro-1H-imidazole-2-carboxamide
CID 43836602
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39026198
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3474856
4-chloro-N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836537
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835119
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-4-methylbenzamide
CID 43837130
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835273
2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 43836480
N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 29412625

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 43837057) is N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1nc(NC(=O)c2csc3c2CCCC3)sc1Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LLEMHDJWIAGVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S3/c1-12-18(10-13-6-8-14(9-7-13)29(21,25)26)28-20(22-12)23-19(24)16-11-27-17-5-3-2-4-15(16)17/h6-9,11H,2-5,10H2,1H3,(H2,21,25,26)(H,22,23,24).
What are the key properties of N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 447.61 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-[(4-sulfamoylphenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 43837057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).