propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate

C28H30N2O5S — CID 4658600

IUPACpropan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C28H30N2O5S/c1-6-30(7-2)27(32)24-17(5)22(28(33)34-16(3)4)26(36-24)29-25(31)23-18-12-8-10-14-20(18)35-21-15-11-9-13-19(21)23/h8-16,23H,6-7H2,1-5H3,(H,29,31)
InChIKeyHGLNLQQZOCAPIE-UHFFFAOYSA-N
MW506.62 g/mol
LogP5.98
Rot. Bonds7

About propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate

propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (PubChem CID 4658600) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
PubChem CID4658600
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Namepropan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C28H30N2O5S/c1-6-30(7-2)27(32)24-17(5)22(28(33)34-16(3)4)26(36-24)29-25(31)23-18-12-8-10-14-20(18)35-21-15-11-9-13-19(21)23/h8-16,23H,6-7H2,1-5H3,(H,29,31)
InChIKeyHGLNLQQZOCAPIE-UHFFFAOYSA-N
XLogP5.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (CID 4658600) is propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The InChIKey is HGLNLQQZOCAPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-6-30(7-2)27(32)24-17(5)22(28(33)34-16(3)4)26(36-24)29-25(31)23-18-12-8-10-14-20(18)35-21-15-11-9-13-19(21)23/h8-16,23H,6-7H2,1-5H3,(H,29,31).
What are the key properties of propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate has a molecular weight of 506.62 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 4658600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).