7-(5-ethylsulfanyl-2-methoxyanilino)-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

C32H33N5O2S — CID 58787531

IUPAC7-(5-ethylsulfanyl-2-methoxyanilino)-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCCSc1ccc(OC)c(Nc2ccc3c(c2)c2c4c(c5c(c2n3C(C)C)CCc2nn(C)cc2-5)C(=O)NC4)c1
InChIInChI=1S/C32H33N5O2S/c1-6-40-19-8-12-27(39-5)25(14-19)34-18-7-11-26-21(13-18)29-22-15-33-32(38)30(22)28-20(31(29)37(26)17(2)3)9-10-24-23(28)16-36(4)35-24/h7-8,11-14,16-17,34H,6,9-10,15H2,1-5H3,(H,33,38)
InChIKeyIZWXJEVOGIVUPD-UHFFFAOYSA-N
MW551.72 g/mol
LogP6.98
Rot. Bonds6

About 7-(5-ethylsulfanyl-2-methoxyanilino)-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

7-(5-ethylsulfanyl-2-methoxyanilino)-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (PubChem CID 58787531) has the molecular formula C32H33N5O2S and a molecular weight of 551.72 g/mol. Its IUPAC name is 7-(5-ethylsulfanyl-2-methoxyanilino)-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

Molecular Properties

Compound Name7-(5-ethylsulfanyl-2-methoxyanilino)-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
PubChem CID58787531
Molecular FormulaC32H33N5O2S
Molecular Weight551.72 g/mol
Exact Mass551.24
IUPAC Name7-(5-ethylsulfanyl-2-methoxyanilino)-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCCSc1ccc(OC)c(Nc2ccc3c(c2)c2c4c(c5c(c2n3C(C)C)CCc2nn(C)cc2-5)C(=O)NC4)c1
InChIInChI=1S/C32H33N5O2S/c1-6-40-19-8-12-27(39-5)25(14-19)34-18-7-11-26-21(13-18)29-22-15-33-32(38)30(22)28-20(31(29)37(26)17(2)3)9-10-24-23(28)16-36(4)35-24/h7-8,11-14,16-17,34H,6,9-10,15H2,1-5H3,(H,33,38)
InChIKeyIZWXJEVOGIVUPD-UHFFFAOYSA-N
XLogP6.98
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.72
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(5-ethylsulfanyl-2-methoxyanilino)-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(5-ethylsulfanyl-2-methoxyanilino)-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The IUPAC name of 7-(5-ethylsulfanyl-2-methoxyanilino)-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (CID 58787531) is 7-(5-ethylsulfanyl-2-methoxyanilino)-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.
What is the SMILES notation for 7-(5-ethylsulfanyl-2-methoxyanilino)-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The canonical SMILES for 7-(5-ethylsulfanyl-2-methoxyanilino)-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is CCSc1ccc(OC)c(Nc2ccc3c(c2)c2c4c(c5c(c2n3C(C)C)CCc2nn(C)cc2-5)C(=O)NC4)c1.
What is the InChIKey of 7-(5-ethylsulfanyl-2-methoxyanilino)-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The InChIKey is IZWXJEVOGIVUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2S/c1-6-40-19-8-12-27(39-5)25(14-19)34-18-7-11-26-21(13-18)29-22-15-33-32(38)30(22)28-20(31(29)37(26)17(2)3)9-10-24-23(28)16-36(4)35-24/h7-8,11-14,16-17,34H,6,9-10,15H2,1-5H3,(H,33,38).
What are the key properties of 7-(5-ethylsulfanyl-2-methoxyanilino)-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
7-(5-ethylsulfanyl-2-methoxyanilino)-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one has a molecular weight of 551.72 g/mol, XLogP of 6.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-ethylsulfanyl-2-methoxyanilino)-19-methyl-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is sourced from PubChem (CID 58787531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).