(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

C21H19N3O4S — CID 1204980

IUPAC(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
SMILESCOCc1cc(C)nc2sc3c(c12)N[C@H](c1ccco1)N(Cc1ccco1)C3=O
InChIInChI=1S/C21H19N3O4S/c1-12-9-13(11-26-2)16-17-18(29-20(16)22-12)21(25)24(10-14-5-3-7-27-14)19(23-17)15-6-4-8-28-15/h3-9,19,23H,10-11H2,1-2H3/t19-/m0/s1
InChIKeyHAIKIWFMSKZJFU-IBGZPJMESA-N
MW409.47 g/mol
LogP4.70
Rot. Bonds5

About (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

(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 (PubChem CID 1204980) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1204980
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name(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
SMILESCOCc1cc(C)nc2sc3c(c12)N[C@H](c1ccco1)N(Cc1ccco1)C3=O
InChIInChI=1S/C21H19N3O4S/c1-12-9-13(11-26-2)16-17-18(29-20(16)22-12)21(25)24(10-14-5-3-7-27-14)19(23-17)15-6-4-8-28-15/h3-9,19,23H,10-11H2,1-2H3/t19-/m0/s1
InChIKeyHAIKIWFMSKZJFU-IBGZPJMESA-N
XLogP4.70
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
ethyl 3-(furan-2-carbonylamino)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate
CID 5299683
(2R)-1-benzyl-5-(methoxymethyl)-7-methyl-2-(5-methylfuran-2-yl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one
CID 25300857
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735530
(2R)-3-(furan-2-ylmethyl)-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-dihydroquinazolin-4-one
CID 40954308
2-(furan-2-yl)-3-(3-methoxypropyl)-1,2-dihydroquinazolin-4-one
CID 54778713
(2S)-2-(furan-2-yl)-3-(3-methoxypropyl)-1,2-dihydroquinazolin-4-one
CID 95167768

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCc1cc(C)nc2sc3c(c12)N[C@H](c1ccco1)N(Cc1ccco1)C3=O.
What is the InChIKey of (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?
The InChIKey is HAIKIWFMSKZJFU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-12-9-13(11-26-2)16-17-18(29-20(16)22-12)21(25)24(10-14-5-3-7-27-14)19(23-17)15-6-4-8-28-15/h3-9,19,23H,10-11H2,1-2H3/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.47 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1204980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).