N-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide

C23H23N3O2S — CID 69183931

IUPACN-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
SMILESCc1c(CCN(C)C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)sc2ccccc12
InChIInChI=1S/C23H23N3O2S/c1-15-18-5-3-4-6-20(18)29-19(15)11-12-26(2)22(28)10-7-16-13-17-8-9-21(27)25-23(17)24-14-16/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,24,25,27)
InChIKeyKEPMKGMXQDMNHW-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.20
Rot. Bonds5

About N-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide

N-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide (PubChem CID 69183931) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
PubChem CID69183931
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC NameN-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
SMILESCc1c(CCN(C)C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)sc2ccccc12
InChIInChI=1S/C23H23N3O2S/c1-15-18-5-3-4-6-20(18)29-19(15)11-12-26(2)22(28)10-7-16-13-17-8-9-21(27)25-23(17)24-14-16/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,24,25,27)
InChIKeyKEPMKGMXQDMNHW-UHFFFAOYSA-N
XLogP4.20
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide?
The IUPAC name of N-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide (CID 69183931) is N-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide.
What is the SMILES notation for N-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide?
The canonical SMILES for N-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide is Cc1c(CCN(C)C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)sc2ccccc12.
What is the InChIKey of N-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide?
The InChIKey is KEPMKGMXQDMNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-15-18-5-3-4-6-20(18)29-19(15)11-12-26(2)22(28)10-7-16-13-17-8-9-21(27)25-23(17)24-14-16/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,24,25,27).
What are the key properties of N-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide?
N-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide has a molecular weight of 405.52 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 69183931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).