but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one

C20H19N3O5S — CID 70093245

IUPACbut-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one
SMILESCc1[nH]cnc1CN1CCc2sc3ccccc3c2C1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H15N3OS.C4H4O4/c1-10-12(18-9-17-10)8-19-7-6-14-15(16(19)20)11-4-2-3-5-13(11)21-14;5-3(6)1-2-4(7)8/h2-5,9H,6-8H2,1H3,(H,17,18);1-2H,(H,5,6)(H,7,8)
InChIKeyONLWJXFHRBRPTC-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.84
Rot. Bonds4

About but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one

but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one (PubChem CID 70093245) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one
PubChem CID70093245
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Namebut-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one
SMILESCc1[nH]cnc1CN1CCc2sc3ccccc3c2C1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H15N3OS.C4H4O4/c1-10-12(18-9-17-10)8-19-7-6-14-15(16(19)20)11-4-2-3-5-13(11)21-14;5-3(6)1-2-4(7)8/h2-5,9H,6-8H2,1H3,(H,17,18);1-2H,(H,5,6)(H,7,8)
InChIKeyONLWJXFHRBRPTC-UHFFFAOYSA-N
XLogP2.84
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydrobenzo[h]isoquinolin-1-one
CID 70089194
(Z)-but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-prop-2-ynyl-3,4-dihydropyrido[4,3-b]indol-1-one
CID 15616350
but-2-enedioic acid;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indole-6-carboxamide
CID 70045700
but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-5-propan-2-yl-3,4-dihydropyrido[4,3-b]indol-1-one;5-propan-2-yl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one
CID 159884823
but-2-enedioic acid;methyl 3-[5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-6-yl]propanoate
CID 70046275
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
CID 2099
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-6-phenylmethoxy-3,4-dihydropyrido[4,3-b]indol-1-one
CID 15712531
but-2-enedioic acid;3-[(5-methyl-1H-imidazol-4-yl)methyl]-9-prop-2-enyl-2,3-dihydro-1H-carbazol-4-one
CID 67885839
but-2-enedioic acid;1-(1H-indol-3-yl)-3-(5-methyl-1H-imidazol-4-yl)propan-1-one
CID 70055679
(Z)-but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindol-3-yl)propan-1-one
CID 70055807
1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(2-methyl-2-phenylhydrazinyl)-2,3-dihydropyridin-6-one
CID 18957750
but-2-enedioic acid;3-(5-methyl-1H-imidazol-4-yl)-1-(1-methylindazol-3-yl)propan-1-one
CID 67900118

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one?
The IUPAC name of but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one (CID 70093245) is but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one.
What is the SMILES notation for but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one?
The canonical SMILES for but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one is Cc1[nH]cnc1CN1CCc2sc3ccccc3c2C1=O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one?
The InChIKey is ONLWJXFHRBRPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS.C4H4O4/c1-10-12(18-9-17-10)8-19-7-6-14-15(16(19)20)11-4-2-3-5-13(11)21-14;5-3(6)1-2-4(7)8/h2-5,9H,6-8H2,1H3,(H,17,18);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one?
but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one has a molecular weight of 413.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydro-[1]benzothiolo[3,2-c]pyridin-1-one is sourced from PubChem (CID 70093245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).