1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea

C23H27N3O3S2 — CID 11698246

IUPAC1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)c(N2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C23H27N3O3S2/c1-23(2,3)20-15-19(21(30-20)26-11-13-31(28,29)14-12-26)25-22(27)24-18-10-6-8-16-7-4-5-9-17(16)18/h4-10,15H,11-14H2,1-3H3,(H2,24,25,27)
InChIKeyVRPGNWGNMYKKMF-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.08
Rot. Bonds3

About 1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea

1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea (PubChem CID 11698246) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea
PubChem CID11698246
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)c(N2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C23H27N3O3S2/c1-23(2,3)20-15-19(21(30-20)26-11-13-31(28,29)14-12-26)25-22(27)24-18-10-6-8-16-7-4-5-9-17(16)18/h4-10,15H,11-14H2,1-3H3,(H2,24,25,27)
InChIKeyVRPGNWGNMYKKMF-UHFFFAOYSA-N
XLogP5.08
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea (CID 11698246) is 1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea is CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)c(N2CCS(=O)(=O)CC2)s1.
What is the InChIKey of 1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea?
The InChIKey is VRPGNWGNMYKKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-23(2,3)20-15-19(21(30-20)26-11-13-31(28,29)14-12-26)25-22(27)24-18-10-6-8-16-7-4-5-9-17(16)18/h4-10,15H,11-14H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea?
1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea has a molecular weight of 457.62 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 11698246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).