ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate

C44H36N4O6S2 — CID 139049350

IUPACethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate
SMILESCCOC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCc1ccccc1-3.CCOC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCc1ccccc1-3
InChIInChI=1S/2C22H18N2O3S/c2*1-2-26-22(25)20-18(23)17-16(15-8-5-11-27-15)14-10-9-12-6-3-4-7-13(12)19(14)24-21(17)28-20/h2*3-8,11H,2,9-10,23H2,1H3
InChIKeyKWDUTSNUMGHTSE-UHFFFAOYSA-N
MW780.93 g/mol
LogP10.16
Rot. Bonds6

About ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate

ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate (PubChem CID 139049350) has the molecular formula C44H36N4O6S2 and a molecular weight of 780.93 g/mol. Its IUPAC name is ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate.

Molecular Properties

Compound Nameethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate
PubChem CID139049350
Molecular FormulaC44H36N4O6S2
Molecular Weight780.93 g/mol
Exact Mass780.21
IUPAC Nameethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate
SMILESCCOC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCc1ccccc1-3.CCOC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCc1ccccc1-3
InChIInChI=1S/2C22H18N2O3S/c2*1-2-26-22(25)20-18(23)17-16(15-8-5-11-27-15)14-10-9-12-6-3-4-7-13(12)19(14)24-21(17)28-20/h2*3-8,11H,2,9-10,23H2,1H3
InChIKeyKWDUTSNUMGHTSE-UHFFFAOYSA-N
XLogP10.16
TPSA156.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 510.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate with MolForge

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Related Compounds

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3-amino-4-(furan-2-yl)-7,7-dimethyl-6,8-dihydro-5H-thieno[2,3-b]quinoline-2-carboxamide
CID 118218972
Rac-3-amino-4-(furan-2-yl)-8-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 46884286
(8E)-3-amino-4-(furan-3-yl)-8-(furan-3-ylmethylidene)-6,6-dimethyl-5,7-dihydrothieno[2,3-b]quinoline-2-carboxamide
CID 118219016
3-amino-4-(furan-2-yl)-6,6-dimethyl-7,8-dihydro-5H-thieno[2,3-b]quinoline-2-carboxamide
CID 118219017
3-amino-4-(furan-2-yl)-5,7,7-trimethyl-6,8-dihydro-5H-thieno[2,3-b]quinoline-2-carboxamide
CID 118219025
[3-Amino-4-(2-furyl)-5,6,7,8-tetrahydrothieno[2,3-B]quinolin-2-YL](4-fluorophenyl)methanone
CID 4182485
9-(Furan-2-yl)-13-methyl-14-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 679753
Ethyl 4-(3-amino-4-(furan-2-yl)-6-(p-tolyl)thieno[2,3-b]pyridine-2-carboxamido)benzoate
CID 18590510
7-(2-furyl)-5,6-dihydrobenzo[h][1,2,3]triazino[4',5':4,5]thieno[2,3-b]quinolin-11(10H)-one
CID 135471911
3-amino-4-(furan-2-yl)-N-(m-tolyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1042925
Benzyl 3-amino-4-(furan-2-yl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1388744

Frequently Asked Questions

What is the IUPAC name of ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate?
The IUPAC name of ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate (CID 139049350) is ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate.
What is the SMILES notation for ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate?
The canonical SMILES for ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate is CCOC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCc1ccccc1-3.CCOC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCc1ccccc1-3.
What is the InChIKey of ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate?
The InChIKey is KWDUTSNUMGHTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18N2O3S/c2*1-2-26-22(25)20-18(23)17-16(15-8-5-11-27-15)14-10-9-12-6-3-4-7-13(12)19(14)24-21(17)28-20/h2*3-8,11H,2,9-10,23H2,1H3.
What are the key properties of ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate?
ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate has a molecular weight of 780.93 g/mol, XLogP of 10.16, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-amino-11-(furan-2-yl)-15-thia-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-14-carboxylate is sourced from PubChem (CID 139049350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).