(6S)-6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C15H19N3OS2 — CID 941570

IUPAC(6S)-6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCc1nnc(NC(=O)c2csc3c2CC[C@H](C)C3)s1
InChIInChI=1S/C15H19N3OS2/c1-3-4-13-17-18-15(21-13)16-14(19)11-8-20-12-7-9(2)5-6-10(11)12/h8-9H,3-7H2,1-2H3,(H,16,18,19)/t9-/m0/s1
InChIKeyTVGCHWDAQMOLPS-VIFPVBQESA-N
MW321.47 g/mol
LogP3.93
Rot. Bonds4

About (6S)-6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 941570) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (6S)-6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID941570
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name(6S)-6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCc1nnc(NC(=O)c2csc3c2CC[C@H](C)C3)s1
InChIInChI=1S/C15H19N3OS2/c1-3-4-13-17-18-15(21-13)16-14(19)11-8-20-12-7-9(2)5-6-10(11)12/h8-9H,3-7H2,1-2H3,(H,16,18,19)/t9-/m0/s1
InChIKeyTVGCHWDAQMOLPS-VIFPVBQESA-N
XLogP3.93
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5219360
6-ethyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4641734
(6R)-6-methyl-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27233307
N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 79194597
N-(5-ethyl-1H-pyrazol-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 115593726
N-[2-(ethylaminomethyl)phenyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119440395
6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881803
N-(2-amino-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119629587
(6S)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27492576
(6R)-6-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27492573
(6S)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 946512
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 941570) is (6S)-6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCc1nnc(NC(=O)c2csc3c2CC[C@H](C)C3)s1.
What is the InChIKey of (6S)-6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is TVGCHWDAQMOLPS-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-3-4-13-17-18-15(21-13)16-14(19)11-8-20-12-7-9(2)5-6-10(11)12/h8-9H,3-7H2,1-2H3,(H,16,18,19)/t9-/m0/s1.
What are the key properties of (6S)-6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 321.47 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 941570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).