12-ethyl-N-(furan-2-ylmethyl)-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C20H25N3O2S2 — CID 4564042

IUPAC12-ethyl-N-(furan-2-ylmethyl)-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCCSc1nc(NCc2ccco2)c2c3c(sc2n1)COC(C)(CC)C3
InChIInChI=1S/C20H25N3O2S2/c1-4-9-26-19-22-17(21-11-13-7-6-8-24-13)16-14-10-20(3,5-2)25-12-15(14)27-18(16)23-19/h6-8H,4-5,9-12H2,1-3H3,(H,21,22,23)
InChIKeyHQRVPSCUQVNLJX-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.64
Rot. Bonds7

About 12-ethyl-N-(furan-2-ylmethyl)-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

12-ethyl-N-(furan-2-ylmethyl)-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 4564042) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 12-ethyl-N-(furan-2-ylmethyl)-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name12-ethyl-N-(furan-2-ylmethyl)-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID4564042
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC Name12-ethyl-N-(furan-2-ylmethyl)-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCCSc1nc(NCc2ccco2)c2c3c(sc2n1)COC(C)(CC)C3
InChIInChI=1S/C20H25N3O2S2/c1-4-9-26-19-22-17(21-11-13-7-6-8-24-13)16-14-10-20(3,5-2)25-12-15(14)27-18(16)23-19/h6-8H,4-5,9-12H2,1-3H3,(H,21,22,23)
InChIKeyHQRVPSCUQVNLJX-UHFFFAOYSA-N
XLogP5.64
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12-ethyl-N-(furan-2-ylmethyl)-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Related Compounds

2-Furanyl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]methanone
CID 1434953
2-(Furan-2-yl)-N5-(2-methoxybenzyl)thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 132991405
2-(2-Furanyl)-n5-(3-methoxybenzyl)[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 132991406
F1174-1718
CID 704116
2-(furan-2-yl)-5-N-[2-(3-methoxyphenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 134132667
2-(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-1-[4-(furan-2-carbonyl)-piperazin-1-yl]-ethanone
CID 650703
(5-Furan-2-yl-2,2-dimethyl-1,4-dihydro-2H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-yl)-(3-methoxy-p ropyl)-amine
CID 2044389
4-((Furan-2-ylmethyl)thio)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 717861
N-(6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-yl)furan-2-carboxamide
CID 651628
N-(furan-2-ylmethyl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 664720
N-(furan-2-ylmethyl)-2-[(7-propan-2-ylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 665737
Furan-2-ylmethyl-(5-isobutyl-2,2-dimethyl-1,4-dihydro-2H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-yl)-amine
CID 1854978

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-N-(furan-2-ylmethyl)-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 12-ethyl-N-(furan-2-ylmethyl)-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 4564042) is 12-ethyl-N-(furan-2-ylmethyl)-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 12-ethyl-N-(furan-2-ylmethyl)-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 12-ethyl-N-(furan-2-ylmethyl)-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CCCSc1nc(NCc2ccco2)c2c3c(sc2n1)COC(C)(CC)C3.
What is the InChIKey of 12-ethyl-N-(furan-2-ylmethyl)-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is HQRVPSCUQVNLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-4-9-26-19-22-17(21-11-13-7-6-8-24-13)16-14-10-20(3,5-2)25-12-15(14)27-18(16)23-19/h6-8H,4-5,9-12H2,1-3H3,(H,21,22,23).
What are the key properties of 12-ethyl-N-(furan-2-ylmethyl)-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
12-ethyl-N-(furan-2-ylmethyl)-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 403.57 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-N-(furan-2-ylmethyl)-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 4564042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).