ethyl 2-[1-[[4-(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate

C25H31N5O4S — CID 53079912

IUPACethyl 2-[1-[[4-(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)N2CCc3c(sc4nc(-c5ccc(OC)cc5)nn34)C2)CCCCC1
InChIInChI=1S/C25H31N5O4S/c1-3-34-21(31)15-25(12-5-4-6-13-25)27-23(32)29-14-11-19-20(16-29)35-24-26-22(28-30(19)24)17-7-9-18(33-2)10-8-17/h7-10H,3-6,11-16H2,1-2H3,(H,27,32)
InChIKeyAFEJIEOGHOFTRQ-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.19
Rot. Bonds6

About ethyl 2-[1-[[4-(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate

ethyl 2-[1-[[4-(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate (PubChem CID 53079912) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is ethyl 2-[1-[[4-(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[[4-(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate
PubChem CID53079912
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Nameethyl 2-[1-[[4-(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)N2CCc3c(sc4nc(-c5ccc(OC)cc5)nn34)C2)CCCCC1
InChIInChI=1S/C25H31N5O4S/c1-3-34-21(31)15-25(12-5-4-6-13-25)27-23(32)29-14-11-19-20(16-29)35-24-26-22(28-30(19)24)17-7-9-18(33-2)10-8-17/h7-10H,3-6,11-16H2,1-2H3,(H,27,32)
InChIKeyAFEJIEOGHOFTRQ-UHFFFAOYSA-N
XLogP4.19
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[1-[[4-(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate with MolForge

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Related Compounds

CID 7243428
CID 7243428
CID 7287094
CID 7287094
CID 7287095
CID 7287095
CID 16032765
CID 16032765
CID 16028733
CID 16028733
CID 16032647
CID 16032647
CID 16032648
CID 16032648
CID 16032755
CID 16032755
CID 16032791
CID 16032791
CID 7287072
CID 7287072
CID 7287093
CID 7287093
CID 16032689
CID 16032689

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[4-(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-[[4-(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate (CID 53079912) is ethyl 2-[1-[[4-(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-[[4-(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-[[4-(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate is CCOC(=O)CC1(NC(=O)N2CCc3c(sc4nc(-c5ccc(OC)cc5)nn34)C2)CCCCC1.
What is the InChIKey of ethyl 2-[1-[[4-(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate?
The InChIKey is AFEJIEOGHOFTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-3-34-21(31)15-25(12-5-4-6-13-25)27-23(32)29-14-11-19-20(16-29)35-24-26-22(28-30(19)24)17-7-9-18(33-2)10-8-17/h7-10H,3-6,11-16H2,1-2H3,(H,27,32).
What are the key properties of ethyl 2-[1-[[4-(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate?
ethyl 2-[1-[[4-(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate has a molecular weight of 497.62 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[4-(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 53079912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).