ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate

C23H24ClN3O4S — CID 2240707

IUPACethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate
SMILESC=C1NC(=S)N[C@H](c2ccccc2O[C@H](C)C(=O)OCC)[C@H]1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C23H24ClN3O4S/c1-4-30-22(29)14(3)31-18-12-8-5-9-15(18)20-19(13(2)25-23(32)27-20)21(28)26-17-11-7-6-10-16(17)24/h5-12,14,19-20H,2,4H2,1,3H3,(H,26,28)(H2,25,27,32)/t14-,19+,20-/m1/s1
InChIKeyKRVLGTMHPISBRB-VOBQZIQPSA-N
MW473.98 g/mol
LogP3.96
Rot. Bonds7

About ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate

ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate (PubChem CID 2240707) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate
PubChem CID2240707
Molecular FormulaC23H24ClN3O4S
Molecular Weight473.98 g/mol
Exact Mass473.12
IUPAC Nameethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate
SMILESC=C1NC(=S)N[C@H](c2ccccc2O[C@H](C)C(=O)OCC)[C@H]1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C23H24ClN3O4S/c1-4-30-22(29)14(3)31-18-12-8-5-9-15(18)20-19(13(2)25-23(32)27-20)21(28)26-17-11-7-6-10-16(17)24/h5-12,14,19-20H,2,4H2,1,3H3,(H,26,28)(H2,25,27,32)/t14-,19+,20-/m1/s1
InChIKeyKRVLGTMHPISBRB-VOBQZIQPSA-N
XLogP3.96
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2295183
(4R,5S)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2416516
(4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2416513
methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate
CID 2217437
(4R,5S)-4-(2-bromophenyl)-N-(3,5-dimethylphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2203148
(4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2213817
[(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
CID 2451559
(4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2138725
ethyl 2-[2-(2-chlorophenoxy)propanoylamino]propanoate
CID 47393625
N-(2-chlorophenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2873848
ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 5072602
N-[3-[2-(2-chlorophenoxy)propanoylamino]-2-methylphenyl]cyclopropanecarboxamide
CID 46761291

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate (CID 2240707) is ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate is C=C1NC(=S)N[C@H](c2ccccc2O[C@H](C)C(=O)OCC)[C@H]1C(=O)Nc1ccccc1Cl.
What is the InChIKey of ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate?
The InChIKey is KRVLGTMHPISBRB-VOBQZIQPSA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c1-4-30-22(29)14(3)31-18-12-8-5-9-15(18)20-19(13(2)25-23(32)27-20)21(28)26-17-11-7-6-10-16(17)24/h5-12,14,19-20H,2,4H2,1,3H3,(H,26,28)(H2,25,27,32)/t14-,19+,20-/m1/s1.
What are the key properties of ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate?
ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate has a molecular weight of 473.98 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate is sourced from PubChem (CID 2240707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).