N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide

C22H26F2N2O3S2 — CID 161279477

IUPACN-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide
SMILESCC(C)(O)c1csc(S(N)(=O)=NC(=O)Cc2c3c(c(C(F)F)c4c2CCC4)CCC3)c1
InChIInChI=1S/C22H26F2N2O3S2/c1-22(2,28)12-9-19(30-11-12)31(25,29)26-18(27)10-17-13-5-3-7-15(13)20(21(23)24)16-8-4-6-14(16)17/h9,11,21,28H,3-8,10H2,1-2H3,(H2,25,26,27,29)
InChIKeyVEWTVUGGURIXSV-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.36
Rot. Bonds5

About N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide

N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide (PubChem CID 161279477) has the molecular formula C22H26F2N2O3S2 and a molecular weight of 468.59 g/mol. Its IUPAC name is N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide.

Molecular Properties

Compound NameN-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide
PubChem CID161279477
Molecular FormulaC22H26F2N2O3S2
Molecular Weight468.59 g/mol
Exact Mass468.14
IUPAC NameN-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide
SMILESCC(C)(O)c1csc(S(N)(=O)=NC(=O)Cc2c3c(c(C(F)F)c4c2CCC4)CCC3)c1
InChIInChI=1S/C22H26F2N2O3S2/c1-22(2,28)12-9-19(30-11-12)31(25,29)26-18(27)10-17-13-5-3-7-15(13)20(21(23)24)16-8-4-6-14(16)17/h9,11,21,28H,3-8,10H2,1-2H3,(H2,25,26,27,29)
InChIKeyVEWTVUGGURIXSV-UHFFFAOYSA-N
XLogP4.36
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide with MolForge

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Related Compounds

N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 159859678
N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(methoxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide;sulfane
CID 160930853
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
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide
CID 157087051
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)acetamide
CID 146570552
1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2-cyclopropyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
CID 146617753
1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-cyclopropyl-4-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)urea
CID 146618176
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea;sulfane
CID 160816673
N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide
CID 138572064
1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
CID 146618498
N-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 165015685
1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
CID 146618197

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide?
The IUPAC name of N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide (CID 161279477) is N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide.
What is the SMILES notation for N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide?
The canonical SMILES for N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide is CC(C)(O)c1csc(S(N)(=O)=NC(=O)Cc2c3c(c(C(F)F)c4c2CCC4)CCC3)c1.
What is the InChIKey of N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide?
The InChIKey is VEWTVUGGURIXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3S2/c1-22(2,28)12-9-19(30-11-12)31(25,29)26-18(27)10-17-13-5-3-7-15(13)20(21(23)24)16-8-4-6-14(16)17/h9,11,21,28H,3-8,10H2,1-2H3,(H2,25,26,27,29).
What are the key properties of N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide?
N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide has a molecular weight of 468.59 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide is sourced from PubChem (CID 161279477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).