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

C26H29N3O3S2 — CID 146610710

IUPAC1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)(O)c1cc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)sc1-c1ccccc1
InChIInChI=1S/C26H29N3O3S2/c1-26(2,31)21-15-22(33-24(21)16-8-4-3-5-9-16)34(27,32)29-25(30)28-23-19-12-6-10-17(19)14-18-11-7-13-20(18)23/h3-5,8-9,14-15,31H,6-7,10-13H2,1-2H3,(H3,27,28,29,30,32)
InChIKeyXPGMSNKMOPNCPV-UHFFFAOYSA-N
MW495.67 g/mol
LogP5.55
Rot. Bonds4

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

1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146610710) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID146610710
Molecular FormulaC26H29N3O3S2
Molecular Weight495.67 g/mol
Exact Mass495.17
IUPAC Name1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)(O)c1cc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)sc1-c1ccccc1
InChIInChI=1S/C26H29N3O3S2/c1-26(2,31)21-15-22(33-24(21)16-8-4-3-5-9-16)34(27,32)29-25(30)28-23-19-12-6-10-17(19)14-18-11-7-13-20(18)23/h3-5,8-9,14-15,31H,6-7,10-13H2,1-2H3,(H3,27,28,29,30,32)
InChIKeyXPGMSNKMOPNCPV-UHFFFAOYSA-N
XLogP5.55
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-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-(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-(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-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)urea
CID 137453275
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-yl)urea
CID 137453111
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-[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
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(6-cyclopropyl-5-methyl-2,3-dihydro-1H-inden-4-yl)urea
CID 146610747
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-(hydroxymethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146570547
1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142522767
1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea
CID 146570910
1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;sulfane
CID 161368577

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146610710) is 1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-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-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC(C)(O)c1cc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)sc1-c1ccccc1.
What is the InChIKey of 1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is XPGMSNKMOPNCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c1-26(2,31)21-15-22(33-24(21)16-8-4-3-5-9-16)34(27,32)29-25(30)28-23-19-12-6-10-17(19)14-18-11-7-13-20(18)23/h3-5,8-9,14-15,31H,6-7,10-13H2,1-2H3,(H3,27,28,29,30,32).
What are the key properties of 1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 495.67 g/mol, XLogP of 5.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146610710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).