N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide

C21H23NO4S3 — CID 42651822

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCc1ccsc1CN(C(=O)C1=C(c2ccccc2)SCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H23NO4S3/c1-15-7-10-27-18(15)13-22(17-8-12-29(24,25)14-17)21(23)19-20(28-11-9-26-19)16-5-3-2-4-6-16/h2-7,10,17H,8-9,11-14H2,1H3
InChIKeyIWGFWEMJILFWJB-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.70
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 42651822) has the molecular formula C21H23NO4S3 and a molecular weight of 449.62 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID42651822
Molecular FormulaC21H23NO4S3
Molecular Weight449.62 g/mol
Exact Mass449.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCc1ccsc1CN(C(=O)C1=C(c2ccccc2)SCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H23NO4S3/c1-15-7-10-27-18(15)13-22(17-8-12-29(24,25)14-17)21(23)19-20(28-11-9-26-19)16-5-3-2-4-6-16/h2-7,10,17H,8-9,11-14H2,1H3
InChIKeyIWGFWEMJILFWJB-UHFFFAOYSA-N
XLogP3.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 29128932
N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 42651857
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 29133222
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]thiophene-2-carboxamide
CID 7379212
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]furan-2-carboxamide
CID 7378482
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 27309141
4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 40643142
3,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 41067864
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 40643149
3,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 40872214
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 27309374
N-[(3S)-1,1-dioxothiolan-3-yl]-N,3-dimethylthiophene-2-carboxamide
CID 6599870

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 42651822) is N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is Cc1ccsc1CN(C(=O)C1=C(c2ccccc2)SCCO1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is IWGFWEMJILFWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S3/c1-15-7-10-27-18(15)13-22(17-8-12-29(24,25)14-17)21(23)19-20(28-11-9-26-19)16-5-3-2-4-6-16/h2-7,10,17H,8-9,11-14H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 42651822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).