methyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate

C20H21N3O5S — CID 34484525

IUPACmethyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)oc1C
InChIInChI=1S/C20H21N3O5S/c1-10-15-17(21-14-6-5-7-23(14)18(15)24)29-16(10)19(25)22(3)9-12-8-13(11(2)28-12)20(26)27-4/h8H,5-7,9H2,1-4H3
InChIKeyYQCKQRYJDPCMRF-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.67
Rot. Bonds4

About methyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate

methyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate (PubChem CID 34484525) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate
PubChem CID34484525
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Namemethyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)oc1C
InChIInChI=1S/C20H21N3O5S/c1-10-15-17(21-14-6-5-7-23(14)18(15)24)29-16(10)19(25)22(3)9-12-8-13(11(2)28-12)20(26)27-4/h8H,5-7,9H2,1-4H3
InChIKeyYQCKQRYJDPCMRF-UHFFFAOYSA-N
XLogP2.67
TPSA94.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate with MolForge

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Related Compounds

Ethyl 4-{[3-(2-furylmethyl)-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]thio}-3-oxobutanoate
CID 2229277
Ethyl 3-{2-[(2-furylmethyl)amino]-2-oxoethyl}-2,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 3239097
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625437
Methyl 5-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-2-methylfuran-3-carboxylate
CID 8573367
Ethyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate
CID 17478236
Methyl 2-[[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]furan-3-carboxylate
CID 31064769
Ethyl 3-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 133749958
Propan-2-yl {[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate
CID 1242269
Ethyl 2-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-(furan-2-ylmethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4167996
6-Ethyl-3-(furan-2-ylmethyl)-2-(2-oxooxolan-3-yl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 4780680
Ethyl 4-[6-ethyl-3-(2-furylmethyl)-4-oxo(3-hydrothiopheno[2,3-d]pyrimidin-2-yl thio)]-3-oxobutanoate
CID 6488808
Ethyl 2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 6488814

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate (CID 34484525) is methyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)oc1C.
What is the InChIKey of methyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate?
The InChIKey is YQCKQRYJDPCMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-10-15-17(21-14-6-5-7-23(14)18(15)24)29-16(10)19(25)22(3)9-12-8-13(11(2)28-12)20(26)27-4/h8H,5-7,9H2,1-4H3.
What are the key properties of methyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate?
methyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 34484525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).