but-2-enedioic acid;2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine

C23H24N2O4S — CID 159792300

IUPACbut-2-enedioic acid;2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine
SMILESCc1cc2c(s1)Cc1ccccc1N=C2C1=CCCN(C)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H20N2S.C4H4O4/c1-13-10-16-18(22-13)11-14-6-3-4-8-17(14)20-19(16)15-7-5-9-21(2)12-15;5-3(6)1-2-4(7)8/h3-4,6-8,10H,5,9,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyNISHZTBDEJMIFO-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.06
Rot. Bonds3

About but-2-enedioic acid;2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine

but-2-enedioic acid;2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine (PubChem CID 159792300) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is but-2-enedioic acid;2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine.

Molecular Properties

Compound Namebut-2-enedioic acid;2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine
PubChem CID159792300
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Namebut-2-enedioic acid;2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine
SMILESCc1cc2c(s1)Cc1ccccc1N=C2C1=CCCN(C)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H20N2S.C4H4O4/c1-13-10-16-18(22-13)11-14-6-3-4-8-17(14)20-19(16)15-7-5-9-21(2)12-15;5-3(6)1-2-4(7)8/h3-4,6-8,10H,5,9,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyNISHZTBDEJMIFO-UHFFFAOYSA-N
XLogP4.06
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4H-Thieno(3,2-b)(1)benzazepine-4-propanamine, N,N-dimethyl-, (E)-2-butenedioate (1:1)
CID 6445639
Timelotem dimaleate
CID 6918060
2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine
CID 19099352
(E)-but-2-enedioic acid;N'-[4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]phenyl]thiophene-2-carboximidamide
CID 21918560
but-2-enedioic acid;8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
CID 159040270
2-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine;oxalic acid
CID 161514296
bis((E)-but-2-enedioic acid);10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
CID 6442920
(Z)-but-2-enedioic acid;10-fluoro-3-methyl-7-thiophen-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
CID 20843175
3-[2-[Ethyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 76904145
3-[2-[Propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 76904443
3-[2-[Methyl(1-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
CID 76909800
3-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 76917972

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine?
The IUPAC name of but-2-enedioic acid;2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine (CID 159792300) is but-2-enedioic acid;2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine.
What is the SMILES notation for but-2-enedioic acid;2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine?
The canonical SMILES for but-2-enedioic acid;2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine is Cc1cc2c(s1)Cc1ccccc1N=C2C1=CCCN(C)C1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine?
The InChIKey is NISHZTBDEJMIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S.C4H4O4/c1-13-10-16-18(22-13)11-14-6-3-4-8-17(14)20-19(16)15-7-5-9-21(2)12-15;5-3(6)1-2-4(7)8/h3-4,6-8,10H,5,9,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine?
but-2-enedioic acid;2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine has a molecular weight of 424.52 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-10H-thieno[3,2-c][1]benzazepine is sourced from PubChem (CID 159792300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).