(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

C16H13N3OS2 — CID 99953268

IUPAC(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc2nsnc2c1)[C@@H]1Cc2ccccc2S1
InChIInChI=1S/C16H13N3OS2/c20-16(15-8-11-3-1-2-4-14(11)21-15)17-9-10-5-6-12-13(7-10)19-22-18-12/h1-7,15H,8-9H2,(H,17,20)/t15-/m0/s1
InChIKeyUXOIZWLLZCOSHP-HNNXBMFYSA-N
MW327.43 g/mol
LogP3.02
Rot. Bonds3

About (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 99953268) has the molecular formula C16H13N3OS2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID99953268
Molecular FormulaC16H13N3OS2
Molecular Weight327.43 g/mol
Exact Mass327.05
IUPAC Name(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc2nsnc2c1)[C@@H]1Cc2ccccc2S1
InChIInChI=1S/C16H13N3OS2/c20-16(15-8-11-3-1-2-4-14(11)21-15)17-9-10-5-6-12-13(7-10)19-22-18-12/h1-7,15H,8-9H2,(H,17,20)/t15-/m0/s1
InChIKeyUXOIZWLLZCOSHP-HNNXBMFYSA-N
XLogP3.02
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
(2R)-N-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40804538
N-[(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 86868026
N-(1H-pyrazol-4-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 60735809
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51313177
N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51311123
N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 55801902
4-[4-[(2,3-dihydro-1-benzothiophene-2-carbonylamino)methyl]phenoxy]butanoic acid
CID 119247068
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 55499136
N-(furan-2-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18134735
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 55745665

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 99953268) is (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(NCc1ccc2nsnc2c1)[C@@H]1Cc2ccccc2S1.
What is the InChIKey of (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is UXOIZWLLZCOSHP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13N3OS2/c20-16(15-8-11-3-1-2-4-14(11)21-15)17-9-10-5-6-12-13(7-10)19-22-18-12/h1-7,15H,8-9H2,(H,17,20)/t15-/m0/s1.
What are the key properties of (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 99953268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).