ethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate

C27H24N4O2S — CID 101110525

IUPACethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate
SMILESCCOC(=O)c1cc2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2nc1NC(C)C
InChIInChI=1S/C27H24N4O2S/c1-4-33-27(32)19-15-20-24(29-25(19)28-16(2)3)22-21(17-11-7-5-8-12-17)23(30-31-26(22)34-20)18-13-9-6-10-14-18/h5-16H,4H2,1-3H3,(H,28,29)
InChIKeyQMIITJLJSKVLJH-UHFFFAOYSA-N
MW468.58 g/mol
LogP6.57
Rot. Bonds6

About ethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate

ethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate (PubChem CID 101110525) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is ethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate
PubChem CID101110525
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC Nameethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate
SMILESCCOC(=O)c1cc2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2nc1NC(C)C
InChIInChI=1S/C27H24N4O2S/c1-4-33-27(32)19-15-20-24(29-25(19)28-16(2)3)22-21(17-11-7-5-8-12-17)23(30-31-26(22)34-20)18-13-9-6-10-14-18/h5-16H,4H2,1-3H3,(H,28,29)
InChIKeyQMIITJLJSKVLJH-UHFFFAOYSA-N
XLogP6.57
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carboxylate
CID 1241263
ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate
CID 10621778
ethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate
CID 6406848
12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine
CID 101110536
ethyl 5-methyl-6-phenyl-2-propan-2-ylpyridine-3-carboxylate
CID 116533372
ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate
CID 59822652
ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215
ethyl 5-methyl-2-phenylpyridine-3-carboxylate
CID 11849906
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 2-(1-anilinoethyl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 44529079
2-[(4-ethoxycarbonyl-5,6-diphenylpyridazin-3-yl)amino]-4-ethylsulfanylbutanoic acid
CID 108777947
ethyl 3-(4-ethoxycarbonylanilino)-5,6-diphenylpyridazine-4-carboxylate
CID 23767913

Frequently Asked Questions

What is the IUPAC name of ethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate?
The IUPAC name of ethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate (CID 101110525) is ethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate?
The canonical SMILES for ethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate is CCOC(=O)c1cc2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2nc1NC(C)C.
What is the InChIKey of ethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate?
The InChIKey is QMIITJLJSKVLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-4-33-27(32)19-15-20-24(29-25(19)28-16(2)3)22-21(17-11-7-5-8-12-17)23(30-31-26(22)34-20)18-13-9-6-10-14-18/h5-16H,4H2,1-3H3,(H,28,29).
What are the key properties of ethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate?
ethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate is sourced from PubChem (CID 101110525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).