2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide

C22H20N2OS3 — CID 46626848

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
SMILESCc1ccc(C(NC(=O)CSC2=Nc3ccccc3CS2)c2cccs2)cc1
InChIInChI=1S/C22H20N2OS3/c1-15-8-10-16(11-9-15)21(19-7-4-12-26-19)24-20(25)14-28-22-23-18-6-3-2-5-17(18)13-27-22/h2-12,21H,13-14H2,1H3,(H,24,25)
InChIKeyOEQRDDMIPGAICY-UHFFFAOYSA-N
MW424.62 g/mol
LogP5.93
Rot. Bonds5

About 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide (PubChem CID 46626848) has the molecular formula C22H20N2OS3 and a molecular weight of 424.62 g/mol. Its IUPAC name is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
PubChem CID46626848
Molecular FormulaC22H20N2OS3
Molecular Weight424.62 g/mol
Exact Mass424.07
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
SMILESCc1ccc(C(NC(=O)CSC2=Nc3ccccc3CS2)c2cccs2)cc1
InChIInChI=1S/C22H20N2OS3/c1-15-8-10-16(11-9-15)21(19-7-4-12-26-19)24-20(25)14-28-22-23-18-6-3-2-5-17(18)13-27-22/h2-12,21H,13-14H2,1H3,(H,24,25)
InChIKeyOEQRDDMIPGAICY-UHFFFAOYSA-N
XLogP5.93
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-propan-2-ylacetamide
CID 8004897
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18291690
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(3-chloro-2-methylphenyl)acetamide
CID 7613662
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46640187
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46824564
2-[methyl(2-phenoxyethyl)amino]-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 51565240
2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 46825279
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 18141073
4,5,6-trimethyl-2-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 24668708
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46824508
3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide
CID 8854781
3-(2-methoxyphenyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]propanamide
CID 24613748

Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide (CID 46626848) is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide is Cc1ccc(C(NC(=O)CSC2=Nc3ccccc3CS2)c2cccs2)cc1.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The InChIKey is OEQRDDMIPGAICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS3/c1-15-8-10-16(11-9-15)21(19-7-4-12-26-19)24-20(25)14-28-22-23-18-6-3-2-5-17(18)13-27-22/h2-12,21H,13-14H2,1H3,(H,24,25).
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide has a molecular weight of 424.62 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide is sourced from PubChem (CID 46626848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).