ethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate

C23H24N4O3S2 — CID 23772072

IUPACethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)c(C#N)c1C
InChIInChI=1S/C23H24N4O3S2/c1-3-30-23(29)18-12(2)15(11-24)22(31-18)27-20(28)19-17(25)14-10-13-8-6-4-5-7-9-16(13)26-21(14)32-19/h10H,3-9,25H2,1-2H3,(H,27,28)
InChIKeyBIUWXVXTNWCTPR-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.21
Rot. Bonds4

About ethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate

ethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 23772072) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is ethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID23772072
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC Nameethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)c(C#N)c1C
InChIInChI=1S/C23H24N4O3S2/c1-3-30-23(29)18-12(2)15(11-24)22(31-18)27-20(28)19-17(25)14-10-13-8-6-4-5-7-9-16(13)26-21(14)32-19/h10H,3-9,25H2,1-2H3,(H,27,28)
InChIKeyBIUWXVXTNWCTPR-UHFFFAOYSA-N
XLogP5.21
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

2-O-ethyl 4-O-methyl 5-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 23728189
ethyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23997887
ethyl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22331779
ethyl 5-[(3-amino-6-propylthieno[2,3-b]pyridine-2-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 23914236
3-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 11838626
6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23970086
6-amino-N-(4-methylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
CID 1023419
ethyl 2-[(3-amino-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23970088
6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 171133147
6-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23942262
6-amino-N-pyridin-4-yl-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 21232440
3-amino-N-(3-methoxy-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155816310

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 23772072) is ethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)c(C#N)c1C.
What is the InChIKey of ethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is BIUWXVXTNWCTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-3-30-23(29)18-12(2)15(11-24)22(31-18)27-20(28)19-17(25)14-10-13-8-6-4-5-7-9-16(13)26-21(14)32-19/h10H,3-9,25H2,1-2H3,(H,27,28).
What are the key properties of ethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate?
ethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(6-amino-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 23772072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).