1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea

C26H34ClN5O3S — CID 143240910

IUPAC1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2sc(C(C)(C)C)c3c2C(=O)N2CCN(CCN(C)C)C(=O)C32C)c1Cl
InChIInChI=1S/C26H34ClN5O3S/c1-15-9-8-10-16(19(15)27)28-24(35)29-21-17-18(20(36-21)25(2,3)4)26(5)23(34)31(12-11-30(6)7)13-14-32(26)22(17)33/h8-10H,11-14H2,1-7H3,(H2,28,29,35)
InChIKeyHQEZHYYFSDVAHT-UHFFFAOYSA-N
MW532.11 g/mol
LogP4.73
Rot. Bonds5

About 1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea

1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea (PubChem CID 143240910) has the molecular formula C26H34ClN5O3S and a molecular weight of 532.11 g/mol. Its IUPAC name is 1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea
PubChem CID143240910
Molecular FormulaC26H34ClN5O3S
Molecular Weight532.11 g/mol
Exact Mass531.21
IUPAC Name1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2sc(C(C)(C)C)c3c2C(=O)N2CCN(CCN(C)C)C(=O)C32C)c1Cl
InChIInChI=1S/C26H34ClN5O3S/c1-15-9-8-10-16(19(15)27)28-24(35)29-21-17-18(20(36-21)25(2,3)4)26(5)23(34)31(12-11-30(6)7)13-14-32(26)22(17)33/h8-10H,11-14H2,1-7H3,(H2,28,29,35)
InChIKeyHQEZHYYFSDVAHT-UHFFFAOYSA-N
XLogP4.73
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.11
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea?
The IUPAC name of 1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea (CID 143240910) is 1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2sc(C(C)(C)C)c3c2C(=O)N2CCN(CCN(C)C)C(=O)C32C)c1Cl.
What is the InChIKey of 1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea?
The InChIKey is HQEZHYYFSDVAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O3S/c1-15-9-8-10-16(19(15)27)28-24(35)29-21-17-18(20(36-21)25(2,3)4)26(5)23(34)31(12-11-30(6)7)13-14-32(26)22(17)33/h8-10H,11-14H2,1-7H3,(H2,28,29,35).
What are the key properties of 1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea?
1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea has a molecular weight of 532.11 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-11-[2-(dimethylamino)ethyl]-1-methyl-7,12-dioxo-4-thia-8,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-5-yl]-3-(2-chloro-3-methylphenyl)urea is sourced from PubChem (CID 143240910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).