3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide

C23H24N4O2S — CID 165369556

IUPAC3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CCC(N)C(=O)N3)sc2ccccc12
InChIInChI=1S/C23H24N4O2S/c1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29)
InChIKeyKPMGSMIKOGBIKD-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.49
Rot. Bonds4

About 3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide

3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide (PubChem CID 165369556) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
PubChem CID165369556
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CCC(N)C(=O)N3)sc2ccccc12
InChIInChI=1S/C23H24N4O2S/c1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29)
InChIKeyKPMGSMIKOGBIKD-UHFFFAOYSA-N
XLogP3.49
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide (CID 165369556) is 3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide is Cc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CCC(N)C(=O)N3)sc2ccccc12.
What is the InChIKey of 3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide?
The InChIKey is KPMGSMIKOGBIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29).
What are the key properties of 3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide?
3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide has a molecular weight of 420.54 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 165369556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).