[(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate

C22H22N4O4S — CID 162803732

IUPAC[(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccs2)n1
InChIInChI=1S/C22H22N4O4S/c27-22(24-11-14-5-2-1-3-6-14)30-17-13-29-19-16(12-28-20(17)19)26-21-23-9-8-15(25-21)18-7-4-10-31-18/h1-10,16-17,19-20H,11-13H2,(H,24,27)(H,23,25,26)/t16-,17-,19-,20+/m0/s1
InChIKeyWVMWMZZNNHXFGQ-QGZVKYPTSA-N
MW438.51 g/mol
LogP3.08
Rot. Bonds6

About [(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate

[(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate (PubChem CID 162803732) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is [(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
PubChem CID162803732
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name[(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccs2)n1
InChIInChI=1S/C22H22N4O4S/c27-22(24-11-14-5-2-1-3-6-14)30-17-13-29-19-16(12-28-20(17)19)26-21-23-9-8-15(25-21)18-7-4-10-31-18/h1-10,16-17,19-20H,11-13H2,(H,24,27)(H,23,25,26)/t16-,17-,19-,20+/m0/s1
InChIKeyWVMWMZZNNHXFGQ-QGZVKYPTSA-N
XLogP3.08
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate with MolForge

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Related Compounds

2-phenoxy-N-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73139998
[(3S,3aS,6S,6aS)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
CID 163124923
1-ethyl-3-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
CID 73148441
(3R,3aR,6S,6aS)-3-N-[[4-(dimethylamino)phenyl]methyl]-6-N-(4-thiophen-2-ylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 163180006
N-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methanesulfonamide
CID 73139624
1-(4-methoxyphenyl)-3-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
CID 73148989
N-[(3S,3aR,6S,6aR)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-thiophen-2-ylacetamide
CID 11912566
N-[3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-thiophen-2-ylacetamide
CID 73139431
1-benzyl-3-[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
CID 73149102
[(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 162801824
1-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 73148446
[(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate
CID 162894218

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate?
The IUPAC name of [(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate (CID 162803732) is [(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate.
What is the SMILES notation for [(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate?
The canonical SMILES for [(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate is O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccs2)n1.
What is the InChIKey of [(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate?
The InChIKey is WVMWMZZNNHXFGQ-QGZVKYPTSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-22(24-11-14-5-2-1-3-6-14)30-17-13-29-19-16(12-28-20(17)19)26-21-23-9-8-15(25-21)18-7-4-10-31-18/h1-10,16-17,19-20H,11-13H2,(H,24,27)(H,23,25,26)/t16-,17-,19-,20+/m0/s1.
What are the key properties of [(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate?
[(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate has a molecular weight of 438.51 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate is sourced from PubChem (CID 162803732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).