ethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate

C30H31ClN4O2S — CID 70370143

IUPACethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate
SMILESCCOC(=O)C1N=C(c2ccccc2Cl)c2cc(C(C)c3ccc(CC(C)C)cc3)sc2-n2c(C)nnc21
InChIInChI=1S/C30H31ClN4O2S/c1-6-37-30(36)27-28-34-33-19(5)35(28)29-23(26(32-27)22-9-7-8-10-24(22)31)16-25(38-29)18(4)21-13-11-20(12-14-21)15-17(2)3/h7-14,16-18,27H,6,15H2,1-5H3
InChIKeyUFSHAOWPDZNFRC-UHFFFAOYSA-N
MW547.12 g/mol
LogP7.10
Rot. Bonds7

About ethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate

ethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate (PubChem CID 70370143) has the molecular formula C30H31ClN4O2S and a molecular weight of 547.12 g/mol. Its IUPAC name is ethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate
PubChem CID70370143
Molecular FormulaC30H31ClN4O2S
Molecular Weight547.12 g/mol
Exact Mass546.19
IUPAC Nameethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate
SMILESCCOC(=O)C1N=C(c2ccccc2Cl)c2cc(C(C)c3ccc(CC(C)C)cc3)sc2-n2c(C)nnc21
InChIInChI=1S/C30H31ClN4O2S/c1-6-37-30(36)27-28-34-33-19(5)35(28)29-23(26(32-27)22-9-7-8-10-24(22)31)16-25(38-29)18(4)21-13-11-20(12-14-21)15-17(2)3/h7-14,16-18,27H,6,15H2,1-5H3
InChIKeyUFSHAOWPDZNFRC-UHFFFAOYSA-N
XLogP7.10
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.12
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate?
The IUPAC name of ethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate (CID 70370143) is ethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate.
What is the SMILES notation for ethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate?
The canonical SMILES for ethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate is CCOC(=O)C1N=C(c2ccccc2Cl)c2cc(C(C)c3ccc(CC(C)C)cc3)sc2-n2c(C)nnc21.
What is the InChIKey of ethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate?
The InChIKey is UFSHAOWPDZNFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O2S/c1-6-37-30(36)27-28-34-33-19(5)35(28)29-23(26(32-27)22-9-7-8-10-24(22)31)16-25(38-29)18(4)21-13-11-20(12-14-21)15-17(2)3/h7-14,16-18,27H,6,15H2,1-5H3.
What are the key properties of ethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate?
ethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate has a molecular weight of 547.12 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-chlorophenyl)-13-methyl-4-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9-carboxylate is sourced from PubChem (CID 70370143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).