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

C24H23NO4S — CID 2168191

IUPACpropan-2-yl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C24H23NO4S/c1-13(2)28-24(27)20-14(3)15(4)30-23(20)25-22(26)21-16-9-5-7-11-18(16)29-19-12-8-6-10-17(19)21/h5-13,21H,1-4H3,(H,25,26)
InChIKeyJHLXCVOASIHXHH-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.81
Rot. Bonds4

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

propan-2-yl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (PubChem CID 2168191) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is propan-2-yl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
PubChem CID2168191
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Namepropan-2-yl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C24H23NO4S/c1-13(2)28-24(27)20-14(3)15(4)30-23(20)25-22(26)21-16-9-5-7-11-18(16)29-19-12-8-6-10-17(19)21/h5-13,21H,1-4H3,(H,25,26)
InChIKeyJHLXCVOASIHXHH-UHFFFAOYSA-N
XLogP5.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[(3-Methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 705171
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
Methyl 2-{[(4-methoxyphenoxy)acetyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789232
Ethyl 5-ethyl-2-{[(2-methylphenoxy)acetyl]amino}-3-thiophenecarboxylate
CID 776596
Ethyl 2-(3-(5-ethylfuran-2-yl)propanamido)-4,5-dimethylthiophene-3-carboxylate
CID 943143
Ethyl 2-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 978678

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate (CID 2168191) is propan-2-yl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is Cc1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
The InChIKey is JHLXCVOASIHXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-13(2)28-24(27)20-14(3)15(4)30-23(20)25-22(26)21-16-9-5-7-11-18(16)29-19-12-8-6-10-17(19)21/h5-13,21H,1-4H3,(H,25,26).
What are the key properties of propan-2-yl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate?
propan-2-yl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,5-dimethyl-2-(9H-xanthene-9-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 2168191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).