(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride

About (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride

(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride (PubChem CID 10366829) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name	(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
PubChem CID	10366829
Molecular Formula	C23H25ClN4O2S
Molecular Weight	457.00 g/mol
Exact Mass	456.14
IUPAC Name	(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
SMILES	Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(C)CC(=O)N3)sc2ccccc12.Cl
InChI	InChI=1S/C23H24N4O2S.ClH/c1-15-18-6-4-5-7-19(18)30-20(15)13-27(3)22(29)9-8-16-10-17-12-26(2)14-21(28)25-23(17)24-11-16;/h4-11H,12-14H2,1-3H3,(H,24,25,28);1H/b9-8+;
InChIKey	FZPJUERNECGYCY-HRNDJLQDSA-N
XLogP	4.08
TPSA	65.54 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.00
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride?

The IUPAC name of (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride (CID 10366829) is (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride?

The canonical SMILES for (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(C)CC(=O)N3)sc2ccccc12.Cl.

What is the InChIKey of (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride?

The InChIKey is FZPJUERNECGYCY-HRNDJLQDSA-N. The full InChI is InChI=1S/C23H24N4O2S.ClH/c1-15-18-6-4-5-7-19(18)30-20(15)13-27(3)22(29)9-8-16-10-17-12-26(2)14-21(28)25-23(17)24-11-16;/h4-11H,12-14H2,1-3H3,(H,24,25,28);1H/b9-8+;.

What are the key properties of (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride?

(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride has a molecular weight of 457.00 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 10366829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).