(E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide

C25H29ClN4O5S — CID 6445406

IUPAC(E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide
SMILESO=C(O)/C=C/C(=O)O.[H]/N=C(\N)CCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1O
InChIInChI=1S/C21H25ClN4OS.C4H4O4/c22-15-5-6-19-16(12-15)17(11-14-3-1-2-4-18(14)28-19)26-10-9-25(21(27)13-26)8-7-20(23)24;5-3(6)1-2-4(7)8/h1-6,12,17,21,27H,7-11,13H2,(H3,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWIEXTPKUBGJVIE-WLHGVMLRSA-N
MW533.05 g/mol
LogP3.06
Rot. Bonds6

About (E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide

(E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide (PubChem CID 6445406) has the molecular formula C25H29ClN4O5S and a molecular weight of 533.05 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide
PubChem CID6445406
Molecular FormulaC25H29ClN4O5S
Molecular Weight533.05 g/mol
Exact Mass532.15
IUPAC Name(E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide
SMILESO=C(O)/C=C/C(=O)O.[H]/N=C(\N)CCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1O
InChIInChI=1S/C21H25ClN4OS.C4H4O4/c22-15-5-6-19-16(12-15)17(11-14-3-1-2-4-18(14)28-19)26-10-9-25(21(27)13-26)8-7-20(23)24;5-3(6)1-2-4(7)8/h1-6,12,17,21,27H,7-11,13H2,(H3,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWIEXTPKUBGJVIE-WLHGVMLRSA-N
XLogP3.06
TPSA151.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.05
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide?
The IUPAC name of (E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide (CID 6445406) is (E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide?
The canonical SMILES for (E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide is O=C(O)/C=C/C(=O)O.[H]/N=C(\N)CCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1O.
What is the InChIKey of (E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide?
The InChIKey is WIEXTPKUBGJVIE-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H25ClN4OS.C4H4O4/c22-15-5-6-19-16(12-15)17(11-14-3-1-2-4-18(14)28-19)26-10-9-25(21(27)13-26)8-7-20(23)24;5-3(6)1-2-4(7)8/h1-6,12,17,21,27H,7-11,13H2,(H3,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide?
(E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide has a molecular weight of 533.05 g/mol, XLogP of 3.06, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide is sourced from PubChem (CID 6445406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).