N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C12H10F3N3OS2 — CID 1247490

IUPACN-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)c1csc2c1CCCC2
InChIInChI=1S/C12H10F3N3OS2/c13-12(14,15)10-17-18-11(21-10)16-9(19)7-5-20-8-4-2-1-3-6(7)8/h5H,1-4H2,(H,16,18,19)
InChIKeyVJQDHUGSCMAUHC-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.75
Rot. Bonds2

About N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1247490) has the molecular formula C12H10F3N3OS2 and a molecular weight of 333.36 g/mol. Its IUPAC name is N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1247490
Molecular FormulaC12H10F3N3OS2
Molecular Weight333.36 g/mol
Exact Mass333.02
IUPAC NameN-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)c1csc2c1CCCC2
InChIInChI=1S/C12H10F3N3OS2/c13-12(14,15)10-17-18-11(21-10)16-9(19)7-5-20-8-4-2-1-3-6(7)8/h5H,1-4H2,(H,16,18,19)
InChIKeyVJQDHUGSCMAUHC-UHFFFAOYSA-N
XLogP3.75
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1247490) is N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1nnc(C(F)(F)F)s1)c1csc2c1CCCC2.
What is the InChIKey of N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VJQDHUGSCMAUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS2/c13-12(14,15)10-17-18-11(21-10)16-9(19)7-5-20-8-4-2-1-3-6(7)8/h5H,1-4H2,(H,16,18,19).
What are the key properties of N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 333.36 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1247490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).