dimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate

C18H19NO6S3 — CID 40846926

IUPACdimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)N[C@H]2CCSc3ccccc32)c(C(=O)OC)c1C
InChIInChI=1S/C18H19NO6S3/c1-10-14(16(20)24-2)18(27-15(10)17(21)25-3)28(22,23)19-12-8-9-26-13-7-5-4-6-11(12)13/h4-7,12,19H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyZBRRADCDSXQUPB-LBPRGKRZSA-N
MW441.55 g/mol
LogP3.15
Rot. Bonds5

About dimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 40846926) has the molecular formula C18H19NO6S3 and a molecular weight of 441.55 g/mol. Its IUPAC name is dimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID40846926
Molecular FormulaC18H19NO6S3
Molecular Weight441.55 g/mol
Exact Mass441.04
IUPAC Namedimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)N[C@H]2CCSc3ccccc32)c(C(=O)OC)c1C
InChIInChI=1S/C18H19NO6S3/c1-10-14(16(20)24-2)18(27-15(10)17(21)25-3)28(22,23)19-12-8-9-26-13-7-5-4-6-11(12)13/h4-7,12,19H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyZBRRADCDSXQUPB-LBPRGKRZSA-N
XLogP3.15
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate (CID 40846926) is dimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(S(=O)(=O)N[C@H]2CCSc3ccccc32)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is ZBRRADCDSXQUPB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19NO6S3/c1-10-14(16(20)24-2)18(27-15(10)17(21)25-3)28(22,23)19-12-8-9-26-13-7-5-4-6-11(12)13/h4-7,12,19H,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of dimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 441.55 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 40846926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).