N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C24H22ClN3O3S — CID 55717337

IUPACN-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NCC(c3ccc(Cl)cc3)N3CCc4sccc4C3)ccc2N1
InChIInChI=1S/C24H22ClN3O3S/c25-18-4-1-15(2-5-18)20(28-9-7-22-17(13-28)8-10-32-22)12-26-24(30)16-3-6-19-21(11-16)31-14-23(29)27-19/h1-6,8,10-11,20H,7,9,12-14H2,(H,26,30)(H,27,29)
InChIKeyYXHVMLATKXWMMI-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.26
Rot. Bonds5

About N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 55717337) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID55717337
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC NameN-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NCC(c3ccc(Cl)cc3)N3CCc4sccc4C3)ccc2N1
InChIInChI=1S/C24H22ClN3O3S/c25-18-4-1-15(2-5-18)20(28-9-7-22-17(13-28)8-10-32-22)12-26-24(30)16-3-6-19-21(11-16)31-14-23(29)27-19/h1-6,8,10-11,20H,7,9,12-14H2,(H,26,30)(H,27,29)
InChIKeyYXHVMLATKXWMMI-UHFFFAOYSA-N
XLogP4.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46468800
N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyridine-4-carboxamide
CID 55713707
7-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4H-1,4-benzoxazin-3-one
CID 42470661
N-[(4-chlorophenyl)-phenylmethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55372147
3-N-[(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]benzene-1,3-dicarboxamide
CID 51950048
N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 60616315
N-(2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115612739
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-propan-2-ylphenyl)ethyl]-2-(methylamino)acetamide
CID 120703810
N-[(2S)-4-methyl-2-pyrrolidin-1-ylpentyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 95155914
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-propan-2-ylphenyl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 120703809
4-acetyl-N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1H-pyrrole-2-carboxamide
CID 51948476
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 39982310

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 55717337) is N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is O=C1COc2cc(C(=O)NCC(c3ccc(Cl)cc3)N3CCc4sccc4C3)ccc2N1.
What is the InChIKey of N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is YXHVMLATKXWMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c25-18-4-1-15(2-5-18)20(28-9-7-22-17(13-28)8-10-32-22)12-26-24(30)16-3-6-19-21(11-16)31-14-23(29)27-19/h1-6,8,10-11,20H,7,9,12-14H2,(H,26,30)(H,27,29).
What are the key properties of N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 467.98 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 55717337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).