1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C20H23N3O3S2 — CID 146611208

IUPAC1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESNS(=O)(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cc2c(s1)CCOC2
InChIInChI=1S/C20H23N3O3S2/c21-28(25,18-10-14-11-26-8-7-17(14)27-18)23-20(24)22-19-15-5-1-3-12(15)9-13-4-2-6-16(13)19/h9-10H,1-8,11H2,(H3,21,22,23,24,25)
InChIKeyUGFRVYXUIRGJLZ-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.73
Rot. Bonds2

About 1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146611208) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID146611208
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESNS(=O)(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cc2c(s1)CCOC2
InChIInChI=1S/C20H23N3O3S2/c21-28(25,18-10-14-11-26-8-7-17(14)27-18)23-20(24)22-19-15-5-1-3-12(15)9-13-4-2-6-16(13)19/h9-10H,1-8,11H2,(H3,21,22,23,24,25)
InChIKeyUGFRVYXUIRGJLZ-UHFFFAOYSA-N
XLogP3.73
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146611208) is 1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is NS(=O)(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cc2c(s1)CCOC2.
What is the InChIKey of 1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is UGFRVYXUIRGJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c21-28(25,18-10-14-11-26-8-7-17(14)27-18)23-20(24)22-19-15-5-1-3-12(15)9-13-4-2-6-16(13)19/h9-10H,1-8,11H2,(H3,21,22,23,24,25).
What are the key properties of 1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 417.56 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146611208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).