methyl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate

C22H19NO4S — CID 1222868

IUPACmethyl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C)c1C
InChIInChI=1S/C22H19NO4S/c1-12-13(2)28-21(18(12)22(25)26-3)23-20(24)19-14-8-4-6-10-16(14)27-17-11-7-5-9-15(17)19/h4-11,19H,1-3H3,(H,23,24)
InChIKeyVNJWDAKRBHNTMQ-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.03
Rot. Bonds3

About methyl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate

methyl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (PubChem CID 1222868) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
PubChem CID1222868
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Namemethyl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C)c1C
InChIInChI=1S/C22H19NO4S/c1-12-13(2)28-21(18(12)22(25)26-3)23-20(24)19-14-8-4-6-10-16(14)27-17-11-7-5-9-15(17)19/h4-11,19H,1-3H3,(H,23,24)
InChIKeyVNJWDAKRBHNTMQ-UHFFFAOYSA-N
XLogP5.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (CID 1222868) is methyl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The InChIKey is VNJWDAKRBHNTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-12-13(2)28-21(18(12)22(25)26-3)23-20(24)19-14-8-4-6-10-16(14)27-17-11-7-5-9-15(17)19/h4-11,19H,1-3H3,(H,23,24).
What are the key properties of methyl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1222868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).