1-[amino-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C22H27N3O3S2 — CID 146610930

IUPAC1-[amino-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCOC1CCc2c(csc2S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1
InChIInChI=1S/C22H27N3O3S2/c1-28-16-8-9-19-15(11-16)12-29-21(19)30(23,27)25-22(26)24-20-17-6-2-4-13(17)10-14-5-3-7-18(14)20/h10,12,16H,2-9,11H2,1H3,(H3,23,24,25,26,27)
InChIKeySCNZISORMHDIBD-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.16
Rot. Bonds3

About 1-[amino-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146610930) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[amino-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID146610930
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC Name1-[amino-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCOC1CCc2c(csc2S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1
InChIInChI=1S/C22H27N3O3S2/c1-28-16-8-9-19-15(11-16)12-29-21(19)30(23,27)25-22(26)24-20-17-6-2-4-13(17)10-14-5-3-7-18(14)20/h10,12,16H,2-9,11H2,1H3,(H3,23,24,25,26,27)
InChIKeySCNZISORMHDIBD-UHFFFAOYSA-N
XLogP4.16
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[amino-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Related Compounds

1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146603514
1-[amino-[3-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453289
1-[amino-[4-(azetidin-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146571021
1-[amino-(3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370310
1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea
CID 146611286
1-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167348293
1-[amino-[3-(hydroxymethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146570547
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
1-[amino-(6-cyclopentyl-3-pyridinyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146610891
1-[amino-(4-tert-butyl-5-methylfuran-2-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167348325
1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146610658
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453321

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146610930) is 1-[amino-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-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-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is COC1CCc2c(csc2S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)C1.
What is the InChIKey of 1-[amino-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is SCNZISORMHDIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-28-16-8-9-19-15(11-16)12-29-21(19)30(23,27)25-22(26)24-20-17-6-2-4-13(17)10-14-5-3-7-18(14)20/h10,12,16H,2-9,11H2,1H3,(H3,23,24,25,26,27).
What are the key properties of 1-[amino-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 445.61 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(5-methoxy-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146610930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).