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

C23H19NO6S — CID 1292005

IUPACdimethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OC)c1C
InChIInChI=1S/C23H19NO6S/c1-12-17(22(26)28-2)21(31-19(12)23(27)29-3)24-20(25)18-13-8-4-6-10-15(13)30-16-11-7-5-9-14(16)18/h4-11,18H,1-3H3,(H,24,25)
InChIKeyQZEKXKIIPAEIKU-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.51
Rot. Bonds4

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

dimethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate (PubChem CID 1292005) has the molecular formula C23H19NO6S and a molecular weight of 437.47 g/mol. Its IUPAC name is dimethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate
PubChem CID1292005
Molecular FormulaC23H19NO6S
Molecular Weight437.47 g/mol
Exact Mass437.09
IUPAC Namedimethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OC)c1C
InChIInChI=1S/C23H19NO6S/c1-12-17(22(26)28-2)21(31-19(12)23(27)29-3)24-20(25)18-13-8-4-6-10-15(13)30-16-11-7-5-9-14(16)18/h4-11,18H,1-3H3,(H,24,25)
InChIKeyQZEKXKIIPAEIKU-UHFFFAOYSA-N
XLogP4.51
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-(4-methoxyphenyl)-2-{[(phenylsulfanyl)acetyl]amino}thiophene-3-carboxylate
CID 1008698
2-[2-(2-Methoxyphenyl)acetylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbo xamide
CID 674573
2-(diethylamino)-N-(4-oxo-4H-thieno[3,4-c]chromen-3-yl)acetamide
CID 2817011
ethyl 5-[(diethylamino)carbonyl]-4-methyl-2-[(9H-xanthen-9-ylcarbonyl)amino]-3-thiophenecarboxylate
CID 1010754
4-(4-Methoxy-phenyl)-2-[2-(4-methyl-2-oxo-2H-chromen-7-yloxy)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 1194284
methyl 2-{[(4-propylphenoxy)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1743511
Ethyl 2-{[(2E)-3-(4-methoxyphenyl)-2-propenoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5710767
ethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1038203
ethyl 2-(2-oxo-2H-chromene-3-carboxamido)-4-phenylthiophene-3-carboxylate
CID 1051849
Methyl 2-acetamido-5-[(4-ethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1130974
ethyl 5-acetyl-4-methyl-2-[(9H-xanthen-9-ylcarbonyl)amino]-3-thiophenecarboxylate
CID 1221180
methyl 4,5-dimethyl-2-[(9H-xanthen-9-ylcarbonyl)amino]-3-thiophenecarboxylate
CID 1222868

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate (CID 1292005) is dimethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate?
The InChIKey is QZEKXKIIPAEIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6S/c1-12-17(22(26)28-2)21(31-19(12)23(27)29-3)24-20(25)18-13-8-4-6-10-15(13)30-16-11-7-5-9-14(16)18/h4-11,18H,1-3H3,(H,24,25).
What are the key properties of dimethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate has a molecular weight of 437.47 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-(9H-xanthene-9-carbonylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 1292005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).