1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride

C33H41Cl2N5O3S — CID 70657024

IUPAC1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCCN(CCn3ccc4sccc4c3=O)Cc3cccnc3C)ccc21.Cl.Cl
InChIInChI=1S/C33H39N5O3S.2ClH/c1-6-38-27-12-11-24(21-28(27)35(5)31(40)33(3,4)32(38)41)9-8-16-36(22-25-10-7-15-34-23(25)2)18-19-37-17-13-29-26(30(37)39)14-20-42-29;;/h7,10-15,17,20-21H,6,8-9,16,18-19,22H2,1-5H3;2*1H
InChIKeyGSKAYILSVPRDEC-UHFFFAOYSA-N
MW658.70 g/mol
LogP6.10
Rot. Bonds10

About 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride

1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride (PubChem CID 70657024) has the molecular formula C33H41Cl2N5O3S and a molecular weight of 658.70 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride
PubChem CID70657024
Molecular FormulaC33H41Cl2N5O3S
Molecular Weight658.70 g/mol
Exact Mass657.23
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCCN(CCn3ccc4sccc4c3=O)Cc3cccnc3C)ccc21.Cl.Cl
InChIInChI=1S/C33H39N5O3S.2ClH/c1-6-38-27-12-11-24(21-28(27)35(5)31(40)33(3,4)32(38)41)9-8-16-36(22-25-10-7-15-34-23(25)2)18-19-37-17-13-29-26(30(37)39)14-20-42-29;;/h7,10-15,17,20-21H,6,8-9,16,18-19,22H2,1-5H3;2*1H
InChIKeyGSKAYILSVPRDEC-UHFFFAOYSA-N
XLogP6.10
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.70
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride (CID 70657024) is 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCCN(CCn3ccc4sccc4c3=O)Cc3cccnc3C)ccc21.Cl.Cl.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The InChIKey is GSKAYILSVPRDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3S.2ClH/c1-6-38-27-12-11-24(21-28(27)35(5)31(40)33(3,4)32(38)41)9-8-16-36(22-25-10-7-15-34-23(25)2)18-19-37-17-13-29-26(30(37)39)14-20-42-29;;/h7,10-15,17,20-21H,6,8-9,16,18-19,22H2,1-5H3;2*1H.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride has a molecular weight of 658.70 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride is sourced from PubChem (CID 70657024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).