(Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine

C20H21ClN2O4S — CID 20840805

IUPAC(Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine
SMILESNCCNC1Cc2cc(Cl)ccc2Sc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H17ClN2S.C4H4O4/c17-12-5-6-15-11(9-12)10-14(19-8-7-18)13-3-1-2-4-16(13)20-15;5-3(6)1-2-4(7)8/h1-6,9,14,19H,7-8,10,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRMZYXFFYZFDHPZ-BTJKTKAUSA-N
MW420.92 g/mol
LogP3.35
Rot. Bonds5

About (Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine

(Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine (PubChem CID 20840805) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine
PubChem CID20840805
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name(Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine
SMILESNCCNC1Cc2cc(Cl)ccc2Sc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H17ClN2S.C4H4O4/c17-12-5-6-15-11(9-12)10-14(19-8-7-18)13-3-1-2-4-16(13)20-15;5-3(6)1-2-4(7)8/h1-6,9,14,19H,7-8,10,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRMZYXFFYZFDHPZ-BTJKTKAUSA-N
XLogP3.35
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol
CID 14772340
N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine
CID 92759401
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid
CID 12957333
(Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid
CID 172885403
3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 24837567
N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 97498811
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol
CID 14361272
2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate
CID 6947775
1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055980
1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine
CID 9499645
but-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
CID 3055920
(E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane
CID 6445584

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine?
The IUPAC name of (Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine (CID 20840805) is (Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine?
The canonical SMILES for (Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine is NCCNC1Cc2cc(Cl)ccc2Sc2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine?
The InChIKey is RMZYXFFYZFDHPZ-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H17ClN2S.C4H4O4/c17-12-5-6-15-11(9-12)10-14(19-8-7-18)13-3-1-2-4-16(13)20-15;5-3(6)1-2-4(7)8/h1-6,9,14,19H,7-8,10,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine?
(Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine has a molecular weight of 420.92 g/mol, XLogP of 3.35, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine is sourced from PubChem (CID 20840805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).