3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one

C30H31N5O3S — CID 11692384

IUPAC3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCc2ccc(-c3cnc4nc3NCCCCNS(=O)(=O)c3cccc(c3)N4)cc2)cc1
InChIInChI=1S/C30H31N5O3S/c1-21-7-12-24(13-8-21)28(36)16-11-22-9-14-23(15-10-22)27-20-32-30-34-25-5-4-6-26(19-25)39(37,38)33-18-3-2-17-31-29(27)35-30/h4-10,12-15,19-20,33H,2-3,11,16-18H2,1H3,(H2,31,32,34,35)
InChIKeyVYPXKTUGXSKMEI-UHFFFAOYSA-N
MW541.68 g/mol
LogP5.50
Rot. Bonds5

About 3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one

3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one (PubChem CID 11692384) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one
PubChem CID11692384
Molecular FormulaC30H31N5O3S
Molecular Weight541.68 g/mol
Exact Mass541.21
IUPAC Name3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCc2ccc(-c3cnc4nc3NCCCCNS(=O)(=O)c3cccc(c3)N4)cc2)cc1
InChIInChI=1S/C30H31N5O3S/c1-21-7-12-24(13-8-21)28(36)16-11-22-9-14-23(15-10-22)27-20-32-30-34-25-5-4-6-26(19-25)39(37,38)33-18-3-2-17-31-29(27)35-30/h4-10,12-15,19-20,33H,2-3,11,16-18H2,1H3,(H2,31,32,34,35)
InChIKeyVYPXKTUGXSKMEI-UHFFFAOYSA-N
XLogP5.50
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one (CID 11692384) is 3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)CCc2ccc(-c3cnc4nc3NCCCCNS(=O)(=O)c3cccc(c3)N4)cc2)cc1.
What is the InChIKey of 3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one?
The InChIKey is VYPXKTUGXSKMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-21-7-12-24(13-8-21)28(36)16-11-22-9-14-23(15-10-22)27-20-32-30-34-25-5-4-6-26(19-25)39(37,38)33-18-3-2-17-31-29(27)35-30/h4-10,12-15,19-20,33H,2-3,11,16-18H2,1H3,(H2,31,32,34,35).
What are the key properties of 3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one?
3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one has a molecular weight of 541.68 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 11692384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).