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

C22H18N2O5S — CID 2971056

IUPACmethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(N)=O)c1C
InChIInChI=1S/C22H18N2O5S/c1-11-16(22(27)28-2)21(30-18(11)19(23)25)24-20(26)17-12-7-3-5-9-14(12)29-15-10-6-4-8-13(15)17/h3-10,17H,1-2H3,(H2,23,25)(H,24,26)
InChIKeyFMPHVGPORFHUAW-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.82
Rot. Bonds4

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

methyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (PubChem CID 2971056) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is methyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
PubChem CID2971056
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Namemethyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(N)=O)c1C
InChIInChI=1S/C22H18N2O5S/c1-11-16(22(27)28-2)21(30-18(11)19(23)25)24-20(26)17-12-7-3-5-9-14(12)29-15-10-6-4-8-13(15)17/h3-10,17H,1-2H3,(H2,23,25)(H,24,26)
InChIKeyFMPHVGPORFHUAW-UHFFFAOYSA-N
XLogP3.82
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (CID 2971056) is methyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C(N)=O)c1C.
What is the InChIKey of methyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The InChIKey is FMPHVGPORFHUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-11-16(22(27)28-2)21(30-18(11)19(23)25)24-20(26)17-12-7-3-5-9-14(12)29-15-10-6-4-8-13(15)17/h3-10,17H,1-2H3,(H2,23,25)(H,24,26).
What are the key properties of methyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
methyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 2971056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).