(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

C15H17N5OS3 — CID 2235319

IUPAC(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
SMILESCC[C@H](Sc1nnc(N)s1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C15H17N5OS3/c1-2-10(23-15-20-19-14(17)24-15)12(21)18-13-9(7-16)8-5-3-4-6-11(8)22-13/h10H,2-6H2,1H3,(H2,17,19)(H,18,21)/t10-/m0/s1
InChIKeyDJQWKIDQRHFFFQ-JTQLQIEISA-N
MW379.54 g/mol
LogP3.44
Rot. Bonds5

About (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (PubChem CID 2235319) has the molecular formula C15H17N5OS3 and a molecular weight of 379.54 g/mol. Its IUPAC name is (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
PubChem CID2235319
Molecular FormulaC15H17N5OS3
Molecular Weight379.54 g/mol
Exact Mass379.06
IUPAC Name(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
SMILESCC[C@H](Sc1nnc(N)s1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C15H17N5OS3/c1-2-10(23-15-20-19-14(17)24-15)12(21)18-13-9(7-16)8-5-3-4-6-11(8)22-13/h10H,2-6H2,1H3,(H2,17,19)(H,18,21)/t10-/m0/s1
InChIKeyDJQWKIDQRHFFFQ-JTQLQIEISA-N
XLogP3.44
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide with MolForge

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 7046286
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 7046285
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 8632987
(2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888644
2-amino-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pentanamide
CID 61260035
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide
CID 46301909
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
2-(aminomethyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butanamide
CID 65229188
methyl 2-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23830387
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 6407729
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[(4-hydroxyphenyl)methyl]-5-methyl-1H-imidazol-2-yl]sulfanyl]butanamide
CID 41003077
2-(aminomethyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methylbutanamide
CID 65229189

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The IUPAC name of (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (CID 2235319) is (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.
What is the SMILES notation for (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The canonical SMILES for (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is CC[C@H](Sc1nnc(N)s1)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The InChIKey is DJQWKIDQRHFFFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17N5OS3/c1-2-10(23-15-20-19-14(17)24-15)12(21)18-13-9(7-16)8-5-3-4-6-11(8)22-13/h10H,2-6H2,1H3,(H2,17,19)(H,18,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide has a molecular weight of 379.54 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is sourced from PubChem (CID 2235319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).