ethane;ethyl 2-methyl-4-(3-oxopropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylate

C24H28N2O7S — CID 143139200

IUPACethane;ethyl 2-methyl-4-(3-oxopropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCC.CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc4c(c32)CCOS4(=O)=O)c1CCC=O
InChIInChI=1S/C22H22N2O7S.C2H6/c1-3-30-22(27)19-12(2)23-17(13(19)5-4-9-25)11-15-20-14-8-10-31-32(28,29)18(14)7-6-16(20)24-21(15)26;1-2/h6-7,9,11,23H,3-5,8,10H2,1-2H3,(H,24,26);1-2H3/b15-11-;
InChIKeyCMMZHMALAUFWHP-PNCOJPCNSA-N
MW488.56 g/mol
LogP3.41
Rot. Bonds6

About ethane;ethyl 2-methyl-4-(3-oxopropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylate

ethane;ethyl 2-methyl-4-(3-oxopropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylate (PubChem CID 143139200) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is ethane;ethyl 2-methyl-4-(3-oxopropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-methyl-4-(3-oxopropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylate
PubChem CID143139200
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Nameethane;ethyl 2-methyl-4-(3-oxopropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCC.CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc4c(c32)CCOS4(=O)=O)c1CCC=O
InChIInChI=1S/C22H22N2O7S.C2H6/c1-3-30-22(27)19-12(2)23-17(13(19)5-4-9-25)11-15-20-14-8-10-31-32(28,29)18(14)7-6-16(20)24-21(15)26;1-2/h6-7,9,11,23H,3-5,8,10H2,1-2H3,(H,24,26);1-2H3/b15-11-;
InChIKeyCMMZHMALAUFWHP-PNCOJPCNSA-N
XLogP3.41
TPSA131.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-methyl-4-(3-oxopropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethane;ethyl 2-methyl-4-(3-oxopropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylate (CID 143139200) is ethane;ethyl 2-methyl-4-(3-oxopropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethane;ethyl 2-methyl-4-(3-oxopropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethane;ethyl 2-methyl-4-(3-oxopropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylate is CC.CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc4c(c32)CCOS4(=O)=O)c1CCC=O.
What is the InChIKey of ethane;ethyl 2-methyl-4-(3-oxopropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is CMMZHMALAUFWHP-PNCOJPCNSA-N. The full InChI is InChI=1S/C22H22N2O7S.C2H6/c1-3-30-22(27)19-12(2)23-17(13(19)5-4-9-25)11-15-20-14-8-10-31-32(28,29)18(14)7-6-16(20)24-21(15)26;1-2/h6-7,9,11,23H,3-5,8,10H2,1-2H3,(H,24,26);1-2H3/b15-11-;.
What are the key properties of ethane;ethyl 2-methyl-4-(3-oxopropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylate?
ethane;ethyl 2-methyl-4-(3-oxopropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 488.56 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-methyl-4-(3-oxopropyl)-5-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 143139200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).