N-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

C18H19FN4OS — CID 164632352

IUPACN-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCCc1nc2n(n1)CCC[C@@H]2NC(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C18H19FN4OS/c1-3-14-21-17-12(7-5-9-23(17)22-14)20-18(24)16-10(2)15-11(19)6-4-8-13(15)25-16/h4,6,8,12H,3,5,7,9H2,1-2H3,(H,20,24)/t12-/m0/s1
InChIKeyBJEPUYKHAPBVID-LBPRGKRZSA-N
MW358.44 g/mol
LogP3.77
Rot. Bonds3

About N-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

N-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 164632352) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID164632352
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC NameN-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCCc1nc2n(n1)CCC[C@@H]2NC(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C18H19FN4OS/c1-3-14-21-17-12(7-5-9-23(17)22-14)20-18(24)16-10(2)15-11(19)6-4-8-13(15)25-16/h4,6,8,12H,3,5,7,9H2,1-2H3,(H,20,24)/t12-/m0/s1
InChIKeyBJEPUYKHAPBVID-LBPRGKRZSA-N
XLogP3.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (CID 164632352) is N-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is CCc1nc2n(n1)CCC[C@@H]2NC(=O)c1sc2cccc(F)c2c1C.
What is the InChIKey of N-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is BJEPUYKHAPBVID-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19FN4OS/c1-3-14-21-17-12(7-5-9-23(17)22-14)20-18(24)16-10(2)15-11(19)6-4-8-13(15)25-16/h4,6,8,12H,3,5,7,9H2,1-2H3,(H,20,24)/t12-/m0/s1.
What are the key properties of N-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
N-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 164632352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).