methyl (6S)-6-(2-chloro-5-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C21H18ClN3O6S — CID 25354987

IUPACmethyl (6S)-6-(2-chloro-5-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H18ClN3O6S/c1-11-18(20(26)29-2)19(14-9-13(25(27)28)3-5-15(14)22)23-21(32)24(11)12-4-6-16-17(10-12)31-8-7-30-16/h3-6,9-10,19H,7-8H2,1-2H3,(H,23,32)/t19-/m1/s1
InChIKeyZMGZZIRSEFXEFS-LJQANCHMSA-N
MW475.91 g/mol
LogP3.90
Rot. Bonds4

About methyl (6S)-6-(2-chloro-5-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-(2-chloro-5-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 25354987) has the molecular formula C21H18ClN3O6S and a molecular weight of 475.91 g/mol. Its IUPAC name is methyl (6S)-6-(2-chloro-5-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(2-chloro-5-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID25354987
Molecular FormulaC21H18ClN3O6S
Molecular Weight475.91 g/mol
Exact Mass475.06
IUPAC Namemethyl (6S)-6-(2-chloro-5-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H18ClN3O6S/c1-11-18(20(26)29-2)19(14-9-13(25(27)28)3-5-15(14)22)23-21(32)24(11)12-4-6-16-17(10-12)31-8-7-30-16/h3-6,9-10,19H,7-8H2,1-2H3,(H,23,32)/t19-/m1/s1
InChIKeyZMGZZIRSEFXEFS-LJQANCHMSA-N
XLogP3.90
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (6S)-6-(2-chloro-5-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25328481
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42914553
methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25329913
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 17494874
methyl (6S)-6-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25477031
(6S)-6-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 35883982
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 3980140
methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650119
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-methoxy-2-propan-2-yloxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 41462725
ethyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25353500
ethyl (6R)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25355214

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(2-chloro-5-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-(2-chloro-5-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 25354987) is methyl (6S)-6-(2-chloro-5-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-(2-chloro-5-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-(2-chloro-5-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of methyl (6S)-6-(2-chloro-5-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ZMGZZIRSEFXEFS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18ClN3O6S/c1-11-18(20(26)29-2)19(14-9-13(25(27)28)3-5-15(14)22)23-21(32)24(11)12-4-6-16-17(10-12)31-8-7-30-16/h3-6,9-10,19H,7-8H2,1-2H3,(H,23,32)/t19-/m1/s1.
What are the key properties of methyl (6S)-6-(2-chloro-5-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-(2-chloro-5-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 475.91 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(2-chloro-5-nitrophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 25354987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).