[(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate

C19H16N8O4S — CID 11886029

IUPAC[(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate
SMILESN#Cc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Sc2ncccn2)c1
InChIInChI=1S/C19H16N8O4S/c20-8-11-3-1-4-12(7-11)23-19(28)31-14-10-30-15-13(9-29-16(14)15)27-18(24-25-26-27)32-17-21-5-2-6-22-17/h1-7,13-16H,9-10H2,(H,23,28)/t13-,14+,15+,16+/m0/s1
InChIKeyXUVOAEDUQFWRJE-ZJIFWQFVSA-N
MW452.46 g/mol
LogP1.44
Rot. Bonds5

About [(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate

[(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate (PubChem CID 11886029) has the molecular formula C19H16N8O4S and a molecular weight of 452.46 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate
PubChem CID11886029
Molecular FormulaC19H16N8O4S
Molecular Weight452.46 g/mol
Exact Mass452.10
IUPAC Name[(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate
SMILESN#Cc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Sc2ncccn2)c1
InChIInChI=1S/C19H16N8O4S/c20-8-11-3-1-4-12(7-11)23-19(28)31-14-10-30-15-13(9-29-16(14)15)27-18(24-25-26-27)32-17-21-5-2-6-22-17/h1-7,13-16H,9-10H2,(H,23,28)/t13-,14+,15+,16+/m0/s1
InChIKeyXUVOAEDUQFWRJE-ZJIFWQFVSA-N
XLogP1.44
TPSA149.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.46
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate with MolForge

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Related Compounds

[(3S,3aR,6R,6aS)-3-(5-phenylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
CID 11886005
[(3S,3aS,6S,6aS)-3-(5-phenylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 163078034
[(3R,3aR,6R,6aR)-3-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 163169989
[(3R,3aR,6R,6aR)-3-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 162838605
[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11886067
[(3S,3aR,6R,6aS)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate
CID 11913062
ethyl 3-[[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate
CID 11886071
[(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 38345731
N-(3-cyanophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2614143
N-(3-cyanophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647313
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[3-(2-phenylethynyl)phenyl]acetamide
CID 134004627
N-(3-cyanophenyl)-2-cyclopropylacetamide
CID 56828279

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate (CID 11886029) is [(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate is N#Cc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Sc2ncccn2)c1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate?
The InChIKey is XUVOAEDUQFWRJE-ZJIFWQFVSA-N. The full InChI is InChI=1S/C19H16N8O4S/c20-8-11-3-1-4-12(7-11)23-19(28)31-14-10-30-15-13(9-29-16(14)15)27-18(24-25-26-27)32-17-21-5-2-6-22-17/h1-7,13-16H,9-10H2,(H,23,28)/t13-,14+,15+,16+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate?
[(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate has a molecular weight of 452.46 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-(5-pyrimidin-2-ylsulfanyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate is sourced from PubChem (CID 11886029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).