1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea

C26H29N3O5S2 — CID 11713441

IUPAC1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C26H29N3O5S2/c1-26(2,3)22-17-21(24(30)29-13-15-36(32,33)16-14-29)23(35-22)28-25(31)27-18-9-11-20(12-10-18)34-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3,(H2,27,28,31)
InChIKeyWDCHMXJGOQSROJ-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.35
Rot. Bonds5

About 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea

1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea (PubChem CID 11713441) has the molecular formula C26H29N3O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea
PubChem CID11713441
Molecular FormulaC26H29N3O5S2
Molecular Weight527.67 g/mol
Exact Mass527.15
IUPAC Name1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C26H29N3O5S2/c1-26(2,3)22-17-21(24(30)29-13-15-36(32,33)16-14-29)23(35-22)28-25(31)27-18-9-11-20(12-10-18)34-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3,(H2,27,28,31)
InChIKeyWDCHMXJGOQSROJ-UHFFFAOYSA-N
XLogP5.35
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea (CID 11713441) is 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea is CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Oc3ccccc3)cc2)s1.
What is the InChIKey of 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea?
The InChIKey is WDCHMXJGOQSROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S2/c1-26(2,3)22-17-21(24(30)29-13-15-36(32,33)16-14-29)23(35-22)28-25(31)27-18-9-11-20(12-10-18)34-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3,(H2,27,28,31).
What are the key properties of 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea?
1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea has a molecular weight of 527.67 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 11713441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).