N-(2,5-dihydrothiophen-3-ylmethyl)-N-methyl-5-(2H-tetrazol-5-yl)furan-2-carboxamide

C12H13N5O2S — CID 166312105

IUPACN-(2,5-dihydrothiophen-3-ylmethyl)-N-methyl-5-(2H-tetrazol-5-yl)furan-2-carboxamide
SMILESCN(CC1=CCSC1)C(=O)c1ccc(-c2nn[nH]n2)o1
InChIInChI=1S/C12H13N5O2S/c1-17(6-8-4-5-20-7-8)12(18)10-3-2-9(19-10)11-13-15-16-14-11/h2-4H,5-7H2,1H3,(H,13,14,15,16)
InChIKeyVKBUVAOJYSVKQN-UHFFFAOYSA-N
MW291.34 g/mol
LogP1.20
Rot. Bonds4

About N-(2,5-dihydrothiophen-3-ylmethyl)-N-methyl-5-(2H-tetrazol-5-yl)furan-2-carboxamide

N-(2,5-dihydrothiophen-3-ylmethyl)-N-methyl-5-(2H-tetrazol-5-yl)furan-2-carboxamide (PubChem CID 166312105) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is N-(2,5-dihydrothiophen-3-ylmethyl)-N-methyl-5-(2H-tetrazol-5-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(2,5-dihydrothiophen-3-ylmethyl)-N-methyl-5-(2H-tetrazol-5-yl)furan-2-carboxamide
PubChem CID166312105
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC NameN-(2,5-dihydrothiophen-3-ylmethyl)-N-methyl-5-(2H-tetrazol-5-yl)furan-2-carboxamide
SMILESCN(CC1=CCSC1)C(=O)c1ccc(-c2nn[nH]n2)o1
InChIInChI=1S/C12H13N5O2S/c1-17(6-8-4-5-20-7-8)12(18)10-3-2-9(19-10)11-13-15-16-14-11/h2-4H,5-7H2,1H3,(H,13,14,15,16)
InChIKeyVKBUVAOJYSVKQN-UHFFFAOYSA-N
XLogP1.20
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dihydrothiophen-3-ylmethyl)-N-methyl-5-(2H-tetrazol-5-yl)furan-2-carboxamide?
The IUPAC name of N-(2,5-dihydrothiophen-3-ylmethyl)-N-methyl-5-(2H-tetrazol-5-yl)furan-2-carboxamide (CID 166312105) is N-(2,5-dihydrothiophen-3-ylmethyl)-N-methyl-5-(2H-tetrazol-5-yl)furan-2-carboxamide.
What is the SMILES notation for N-(2,5-dihydrothiophen-3-ylmethyl)-N-methyl-5-(2H-tetrazol-5-yl)furan-2-carboxamide?
The canonical SMILES for N-(2,5-dihydrothiophen-3-ylmethyl)-N-methyl-5-(2H-tetrazol-5-yl)furan-2-carboxamide is CN(CC1=CCSC1)C(=O)c1ccc(-c2nn[nH]n2)o1.
What is the InChIKey of N-(2,5-dihydrothiophen-3-ylmethyl)-N-methyl-5-(2H-tetrazol-5-yl)furan-2-carboxamide?
The InChIKey is VKBUVAOJYSVKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-17(6-8-4-5-20-7-8)12(18)10-3-2-9(19-10)11-13-15-16-14-11/h2-4H,5-7H2,1H3,(H,13,14,15,16).
What are the key properties of N-(2,5-dihydrothiophen-3-ylmethyl)-N-methyl-5-(2H-tetrazol-5-yl)furan-2-carboxamide?
N-(2,5-dihydrothiophen-3-ylmethyl)-N-methyl-5-(2H-tetrazol-5-yl)furan-2-carboxamide has a molecular weight of 291.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dihydrothiophen-3-ylmethyl)-N-methyl-5-(2H-tetrazol-5-yl)furan-2-carboxamide is sourced from PubChem (CID 166312105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).