[(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone

C17H13F3N2O4S2 — CID 27044167

IUPAC[(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@H]1[C@@H](c2ccc3c(c2)OCO3)NC(=S)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C17H13F3N2O4S2/c18-17(19,20)16(24)12(14(23)11-2-1-5-28-11)13(21-15(27)22-16)8-3-4-9-10(6-8)26-7-25-9/h1-6,12-13,24H,7H2,(H2,21,22,27)/t12-,13-,16-/m1/s1
InChIKeyZQKUXTFDTKXXLY-XJKCOSOUSA-N
MW430.43 g/mol
LogP2.75
Rot. Bonds3

About [(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone

[(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (PubChem CID 27044167) has the molecular formula C17H13F3N2O4S2 and a molecular weight of 430.43 g/mol. Its IUPAC name is [(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
PubChem CID27044167
Molecular FormulaC17H13F3N2O4S2
Molecular Weight430.43 g/mol
Exact Mass430.03
IUPAC Name[(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@H]1[C@@H](c2ccc3c(c2)OCO3)NC(=S)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C17H13F3N2O4S2/c18-17(19,20)16(24)12(14(23)11-2-1-5-28-11)13(21-15(27)22-16)8-3-4-9-10(6-8)26-7-25-9/h1-6,12-13,24H,7H2,(H2,21,22,27)/t12-,13-,16-/m1/s1
InChIKeyZQKUXTFDTKXXLY-XJKCOSOUSA-N
XLogP2.75
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51709193
[(4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 7221265
[(4S,5R,6R)-6-(4-chlorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 99805939
[(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 9499514
[4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 4531288
[(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 51444272
ethyl 6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 2921266
4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one
CID 139228815
(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6548643
(4S,5R,6S)-6-(3,4-dihydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 92521114
(4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35043796
(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51680473

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (CID 27044167) is [(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)[C@H]1[C@@H](c2ccc3c(c2)OCO3)NC(=S)N[C@]1(O)C(F)(F)F.
What is the InChIKey of [(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The InChIKey is ZQKUXTFDTKXXLY-XJKCOSOUSA-N. The full InChI is InChI=1S/C17H13F3N2O4S2/c18-17(19,20)16(24)12(14(23)11-2-1-5-28-11)13(21-15(27)22-16)8-3-4-9-10(6-8)26-7-25-9/h1-6,12-13,24H,7H2,(H2,21,22,27)/t12-,13-,16-/m1/s1.
What are the key properties of [(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
[(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone has a molecular weight of 430.43 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 27044167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).