[(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate

C20H20N2O6S — CID 11884150

IUPAC[(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H20N2O6S/c1-11(23)12-4-6-13(7-5-12)21-20(25)28-15-10-27-17-14(9-26-18(15)17)22-19(24)16-3-2-8-29-16/h2-8,14-15,17-18H,9-10H2,1H3,(H,21,25)(H,22,24)/t14-,15+,17+,18+/m0/s1
InChIKeyPZNXGWMNGULCJG-BURFUSLBSA-N
MW416.46 g/mol
LogP2.46
Rot. Bonds5

About [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate

[(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate (PubChem CID 11884150) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
PubChem CID11884150
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name[(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H20N2O6S/c1-11(23)12-4-6-13(7-5-12)21-20(25)28-15-10-27-17-14(9-26-18(15)17)22-19(24)16-3-2-8-29-16/h2-8,14-15,17-18H,9-10H2,1H3,(H,21,25)(H,22,24)/t14-,15+,17+,18+/m0/s1
InChIKeyPZNXGWMNGULCJG-BURFUSLBSA-N
XLogP2.46
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate with MolForge

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Related Compounds

Thiophene-2-carboxylic acid [((4-acetyl-phenyl)-{phenyl-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-carbamoyl)-methyl]-amide
CID 3215872
N-[[(2R,3S,4R)-4-[(4-acetamidophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide
CID 75536601
[(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 11883987
[(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884146
[(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884152
[(3S,3aR,6R,6aS)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884156
N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-4-{[(3-methyl-2-thienyl)methyl]amino}benzamide
CID 50968874
[(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883389
[3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 73133045
[(3S,3aS,6S,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 162804403
N-{4-[N-(oxolan-2-ylmethyl)carbamoyl]phenyl}-2-thienylcarboxamide
CID 2909432
[(3S,3aR,6R,6aS)-3-(cyclobutanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884157

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate (CID 11884150) is [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate is CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2cccs2)cc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
The InChIKey is PZNXGWMNGULCJG-BURFUSLBSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-11(23)12-4-6-13(7-5-12)21-20(25)28-15-10-27-17-14(9-26-18(15)17)22-19(24)16-3-2-8-29-16/h2-8,14-15,17-18H,9-10H2,1H3,(H,21,25)(H,22,24)/t14-,15+,17+,18+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate has a molecular weight of 416.46 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 11884150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).