N-but-1-en-2-ylformamide;methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate;hydroiodide

C23H31IN6O6S — CID 166455191

IUPACN-but-1-en-2-ylformamide;methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate;hydroiodide
SMILESC=C(CC)NC=O.CCn1cccc(NC(=O)C(CC/C=C/C(=O)OC)NC(=O)c2nncs2)c1=O.I
InChIInChI=1S/C18H21N5O5S.C5H9NO.HI/c1-3-23-10-6-8-13(18(23)27)21-15(25)12(7-4-5-9-14(24)28-2)20-16(26)17-22-19-11-29-17;1-3-5(2)6-4-7;/h5-6,8-12H,3-4,7H2,1-2H3,(H,20,26)(H,21,25);4H,2-3H2,1H3,(H,6,7);1H/b9-5+;;
InChIKeyNTOBBEGOVZKMOX-KJDUPKRESA-N
MW646.51 g/mol
LogP2.24
Rot. Bonds12

About N-but-1-en-2-ylformamide;methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate;hydroiodide

N-but-1-en-2-ylformamide;methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate;hydroiodide (PubChem CID 166455191) has the molecular formula C23H31IN6O6S and a molecular weight of 646.51 g/mol. Its IUPAC name is N-but-1-en-2-ylformamide;methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate;hydroiodide.

Molecular Properties

Compound NameN-but-1-en-2-ylformamide;methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate;hydroiodide
PubChem CID166455191
Molecular FormulaC23H31IN6O6S
Molecular Weight646.51 g/mol
Exact Mass646.11
IUPAC NameN-but-1-en-2-ylformamide;methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate;hydroiodide
SMILESC=C(CC)NC=O.CCn1cccc(NC(=O)C(CC/C=C/C(=O)OC)NC(=O)c2nncs2)c1=O.I
InChIInChI=1S/C18H21N5O5S.C5H9NO.HI/c1-3-23-10-6-8-13(18(23)27)21-15(25)12(7-4-5-9-14(24)28-2)20-16(26)17-22-19-11-29-17;1-3-5(2)6-4-7;/h5-6,8-12H,3-4,7H2,1-2H3,(H,20,26)(H,21,25);4H,2-3H2,1H3,(H,6,7);1H/b9-5+;;
InChIKeyNTOBBEGOVZKMOX-KJDUPKRESA-N
XLogP2.24
TPSA161.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.51
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-ylformamide;methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate;hydroiodide?
The IUPAC name of N-but-1-en-2-ylformamide;methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate;hydroiodide (CID 166455191) is N-but-1-en-2-ylformamide;methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate;hydroiodide.
What is the SMILES notation for N-but-1-en-2-ylformamide;methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate;hydroiodide?
The canonical SMILES for N-but-1-en-2-ylformamide;methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate;hydroiodide is C=C(CC)NC=O.CCn1cccc(NC(=O)C(CC/C=C/C(=O)OC)NC(=O)c2nncs2)c1=O.I.
What is the InChIKey of N-but-1-en-2-ylformamide;methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate;hydroiodide?
The InChIKey is NTOBBEGOVZKMOX-KJDUPKRESA-N. The full InChI is InChI=1S/C18H21N5O5S.C5H9NO.HI/c1-3-23-10-6-8-13(18(23)27)21-15(25)12(7-4-5-9-14(24)28-2)20-16(26)17-22-19-11-29-17;1-3-5(2)6-4-7;/h5-6,8-12H,3-4,7H2,1-2H3,(H,20,26)(H,21,25);4H,2-3H2,1H3,(H,6,7);1H/b9-5+;;.
What are the key properties of N-but-1-en-2-ylformamide;methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate;hydroiodide?
N-but-1-en-2-ylformamide;methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate;hydroiodide has a molecular weight of 646.51 g/mol, XLogP of 2.24, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-en-2-ylformamide;methyl (E)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate;hydroiodide is sourced from PubChem (CID 166455191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).