5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide

C21H19ClN2O2S2 — CID 20947701

IUPAC5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide
SMILESCSc1ccc(CNC(=O)c2ccc(N3CCOc4ccc(Cl)cc43)s2)cc1
InChIInChI=1S/C21H19ClN2O2S2/c1-27-16-5-2-14(3-6-16)13-23-21(25)19-8-9-20(28-19)24-10-11-26-18-7-4-15(22)12-17(18)24/h2-9,12H,10-11,13H2,1H3,(H,23,25)
InChIKeyYXEJCOXQAXALDD-UHFFFAOYSA-N
MW430.98 g/mol
LogP5.58
Rot. Bonds5

About 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide

5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide (PubChem CID 20947701) has the molecular formula C21H19ClN2O2S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide
PubChem CID20947701
Molecular FormulaC21H19ClN2O2S2
Molecular Weight430.98 g/mol
Exact Mass430.06
IUPAC Name5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide
SMILESCSc1ccc(CNC(=O)c2ccc(N3CCOc4ccc(Cl)cc43)s2)cc1
InChIInChI=1S/C21H19ClN2O2S2/c1-27-16-5-2-14(3-6-16)13-23-21(25)19-8-9-20(28-19)24-10-11-26-18-7-4-15(22)12-17(18)24/h2-9,12H,10-11,13H2,1H3,(H,23,25)
InChIKeyYXEJCOXQAXALDD-UHFFFAOYSA-N
XLogP5.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide
CID 20947684
N-[2-(4-chlorophenyl)ethyl]-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide
CID 20947616
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254100
5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 20947625
5-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 20947629
N-[(4-chlorophenyl)methyl]-5-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)thiophene-2-carboxamide
CID 20951532
4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 142286323
4-(3,4-dimethoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253858
2-(4-chlorophenyl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 47380839
5-(3-chlorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 20963803
5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 142286455
N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 142286586

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide (CID 20947701) is 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide is CSc1ccc(CNC(=O)c2ccc(N3CCOc4ccc(Cl)cc43)s2)cc1.
What is the InChIKey of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is YXEJCOXQAXALDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S2/c1-27-16-5-2-14(3-6-16)13-23-21(25)19-8-9-20(28-19)24-10-11-26-18-7-4-15(22)12-17(18)24/h2-9,12H,10-11,13H2,1H3,(H,23,25).
What are the key properties of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide?
5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 430.98 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfanylphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 20947701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).