(4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

C23H21N3O3S — CID 92670368

IUPAC(4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
SMILESCOCc1cc(C)nc2sc3c(c12)N[C@H](c1ccccc1)N(Cc1ccco1)C3=O
InChIInChI=1S/C23H21N3O3S/c1-14-11-16(13-28-2)18-19-20(30-22(18)24-14)23(27)26(12-17-9-6-10-29-17)21(25-19)15-7-4-3-5-8-15/h3-11,21,25H,12-13H2,1-2H3/t21-/m0/s1
InChIKeyNXPUWSVOFNODRJ-NRFANRHFSA-N
MW419.51 g/mol
LogP5.11
Rot. Bonds5

About (4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

(4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (PubChem CID 92670368) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is (4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.

Molecular Properties

Compound Name(4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
PubChem CID92670368
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name(4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
SMILESCOCc1cc(C)nc2sc3c(c12)N[C@H](c1ccccc1)N(Cc1ccco1)C3=O
InChIInChI=1S/C23H21N3O3S/c1-14-11-16(13-28-2)18-19-20(30-22(18)24-14)23(27)26(12-17-9-6-10-29-17)21(25-19)15-7-4-3-5-8-15/h3-11,21,25H,12-13H2,1-2H3/t21-/m0/s1
InChIKeyNXPUWSVOFNODRJ-NRFANRHFSA-N
XLogP5.11
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one with MolForge

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Related Compounds

(4S)-4-(furan-2-yl)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 1204980
(4R)-4-ethyl-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 92716933
(4R)-5-benzyl-4-ethyl-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 92716931
(12R)-12-(4-bromophenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene
CID 135923436
(12S)-12-(4-ethoxyphenyl)-8-(methoxymethyl)-6-methyl-3-thia-5,11,13,20-tetrazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,14,16,18-octaene
CID 135929898
(4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 706530
(4R)-3-acetyl-4-(4-fluorophenyl)-13-(methoxymethyl)-11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 6552157
(4S)-4-cyclohexyl-13-(methoxymethyl)-11-methyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 40842310
3-(furan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780073
(2R)-2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 2269761
3-(furan-2-ylmethyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 54777720
(2S)-1-benzyl-5-(methoxymethyl)-7-methyl-2-pyridin-3-yl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one
CID 7327170

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The IUPAC name of (4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (CID 92670368) is (4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.
What is the SMILES notation for (4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The canonical SMILES for (4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is COCc1cc(C)nc2sc3c(c12)N[C@H](c1ccccc1)N(Cc1ccco1)C3=O.
What is the InChIKey of (4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The InChIKey is NXPUWSVOFNODRJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14-11-16(13-28-2)18-19-20(30-22(18)24-14)23(27)26(12-17-9-6-10-29-17)21(25-19)15-7-4-3-5-8-15/h3-11,21,25H,12-13H2,1-2H3/t21-/m0/s1.
What are the key properties of (4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
(4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one has a molecular weight of 419.51 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(furan-2-ylmethyl)-13-(methoxymethyl)-11-methyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is sourced from PubChem (CID 92670368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).