[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-thiophen-3-ylmethanone

C15H18N4O2S — CID 97369618

IUPAC[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-thiophen-3-ylmethanone
SMILESCc1nc([C@H]2C[C@@H]3CCN(C(=O)c4ccsc4)C[C@H]3O2)n[nH]1
InChIInChI=1S/C15H18N4O2S/c1-9-16-14(18-17-9)12-6-10-2-4-19(7-13(10)21-12)15(20)11-3-5-22-8-11/h3,5,8,10,12-13H,2,4,6-7H2,1H3,(H,16,17,18)/t10-,12+,13+/m0/s1
InChIKeyKYGCXMYWIRKIQU-CYZMBNFOSA-N
MW318.40 g/mol
LogP2.17
Rot. Bonds2

About [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-thiophen-3-ylmethanone

[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-thiophen-3-ylmethanone (PubChem CID 97369618) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-thiophen-3-ylmethanone
PubChem CID97369618
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-thiophen-3-ylmethanone
SMILESCc1nc([C@H]2C[C@@H]3CCN(C(=O)c4ccsc4)C[C@H]3O2)n[nH]1
InChIInChI=1S/C15H18N4O2S/c1-9-16-14(18-17-9)12-6-10-2-4-19(7-13(10)21-12)15(20)11-3-5-22-8-11/h3,5,8,10,12-13H,2,4,6-7H2,1H3,(H,16,17,18)/t10-,12+,13+/m0/s1
InChIKeyKYGCXMYWIRKIQU-CYZMBNFOSA-N
XLogP2.17
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-thiophen-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-thiophen-3-ylmethanone (CID 97369618) is [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-thiophen-3-ylmethanone is Cc1nc([C@H]2C[C@@H]3CCN(C(=O)c4ccsc4)C[C@H]3O2)n[nH]1.
What is the InChIKey of [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-thiophen-3-ylmethanone?
The InChIKey is KYGCXMYWIRKIQU-CYZMBNFOSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-9-16-14(18-17-9)12-6-10-2-4-19(7-13(10)21-12)15(20)11-3-5-22-8-11/h3,5,8,10,12-13H,2,4,6-7H2,1H3,(H,16,17,18)/t10-,12+,13+/m0/s1.
What are the key properties of [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-thiophen-3-ylmethanone?
[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-thiophen-3-ylmethanone has a molecular weight of 318.40 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97369618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).